首页 期刊 论文 学科刊群 资讯 加盟 关于
EN
image
Article(id=1188430997373727160, tenantId=1146029695717560320, journalId=1185652524569653253, issueId=1188430994622268045, articleNumber=1009-5438(2024)04-0047-07, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1718121600000, receivedDateStr=2024-06-12, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1761273629754, onlineDateStr=2025-10-24, pubDate=1724515200000, pubDateStr=2024-08-25, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1761273629754, onlineIssueDateStr=2025-10-24, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1761273629754, creator=13701087609, updateTime=1761273629754, updator=13701087609, issue=Issue{id=1188430994622268045, tenantId=1146029695717560320, journalId=1185652524569653253, year='2024', volume='50', issue='4', pageStart='1', pageEnd='98', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=0, articleOrder=1, issueType=-1, specialIssue=null, createTime=1761273629097, creator=13701087609, updateTime=1761283356674, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1188471795062555053, tenantId=1146029695717560320, journalId=1185652524569653253, issueId=1188430994622268045, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1188471795062555054, tenantId=1146029695717560320, journalId=1185652524569653253, issueId=1188430994622268045, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=47, endPage=53, ext={EN=ArticleExt(id=1188430997570859451, articleId=1188430997373727160, tenantId=1146029695717560320, journalId=1185652524569653253, language=EN, title=Effects of Rare Earth (La, Ce) on Martensite Phase Transformation with Fe Passing Bain Transformation Path, columnId=null, journalTitle=Science & Technology of Baotou Steel, columnName=null, runingTitle=null, highlight=null, articleAbstract=

The exploration for effects of rare earth (RE) on phase transformation of Fe-based alloy is significant in the development process of advanced high strength steel containing RE. In the paper, the effects of La and Ce on martensite phase transformation of steel are studied from such two aspects as driving force and minimum energy path (MEP) using first principles calculations. The calculations of formation energy revealed that the stability of fcc-Fe was increased and stability of bcc-Fe was decreased through substitution of RE for part of Fe atom so that the driving force of martensite phase transformation was decreased. Meanwhile, the analysis on generalized solid-state nudged elastic band method indicated that there would be an additional energy barrier when phase transformation went on to the FM state with ratio c/a of 1.14 along Bain transformation path in the system containing RE, which was related to the sudden decrease of magnetic moment caused by the hybridization between atomic orbital of RE and nearby atomic orbital of Fe.

, correspAuthors=null, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, authorCompany=null, fund=null, authors=null, authorsList=Xue-yun Gao, Lei Xing, Wen-bo Fan, Yang Yu, Hai-yan Wang), CN=ArticleExt(id=1188431131499180541, articleId=1188430997373727160, tenantId=1146029695717560320, journalId=1185652524569653253, language=CN, title=RE(La,Ce)对Fe经Bain转变路径马氏体相变的影响, columnId=0, journalTitle=包钢科技, columnName=, runingTitle=null, highlight=null, articleAbstract=

探究稀土(RE)对铁基合金相变的影响在含稀土先进高强度钢的开发过程中具有重要意义。文章利用第一性原理计算从驱动力和最小能量路径两方面研究了La和Ce对钢马氏体相变的影响。对形成能的计算表明,RE取代部分Fe原子增加了fcc-Fe的稳定性,降低了bcc-Fe的稳定性,从而降低了马氏体相变驱动力。同时,对固态微动弹性带方法的分析表明,在含RE的体系中,当相变沿着Bain转变路径进行到c/a比为1.14的FM态时,会出现一个额外的能垒,这与RE原子轨道与近邻Fe原子轨道之间的杂化导致磁矩骤降有关。

, correspAuthors=null, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=cKvsbzRlIempOtB63AI9IA==, magXml=Q97KyCWserEo6Jyj78bZnQ==, pdfUrl=null, pdf=7OdDmP2wpkRDwf+MRCxBug==, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=JJWThGvkD4NYhZPceoh1PA==, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=0YYiO1exMxS4+PWkLfXeXA==, mapNumber=null, authorCompany=null, fund=null, authors=

高雪云(1980-),男,内蒙古包头市人,博士,研究员,现从事先进金属材料研发工作。

, authorsList=高雪云, 邢磊, 樊文波, 于洋, 王海燕)}, authors=[Author(id=1189619191779958919, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=null, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1189619191884816522, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619191779958919, language=EN, stringName=Xue-yun Gao, firstName=Xue-yun, middleName=null, lastName=Gao, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China
2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1189619191947731083, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619191779958919, language=CN, stringName=高雪云, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010, bio={"content":"

高雪云(1980-),男,内蒙古包头市人,博士,研究员,现从事先进金属材料研发工作。

"}, bioImg=null, bioContent=

高雪云(1980-),男,内蒙古包头市人,博士,研究员,现从事先进金属材料研发工作。

, aboutCorrespAuthor=null)}, companyList=[AuthorCompany(id=1189619191553466495, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191561855104, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191570243713, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010)]), AuthorCompany(id=1189619191641546883, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191649935492, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191654129797, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010)])]), Author(id=1189619192077754509, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, orderNo=1, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=null, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1189619192237138064, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619192077754509, language=EN, stringName=Lei Xing, firstName=Lei, middleName=null, lastName=Xing, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China
2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1189619192371355793, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619192077754509, language=CN, stringName=邢磊, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null)}, companyList=[AuthorCompany(id=1189619191553466495, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191561855104, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191570243713, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010)]), AuthorCompany(id=1189619191641546883, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191649935492, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191654129797, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010)])]), Author(id=1189619192476213395, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, orderNo=2, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=null, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1189619192585265302, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619192476213395, language=EN, stringName=Wen-bo Fan, firstName=Wen-bo, middleName=null, lastName=Fan, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China
2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1189619192690122903, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619192476213395, language=CN, stringName=樊文波, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null)}, companyList=[AuthorCompany(id=1189619191553466495, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191561855104, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191570243713, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010)]), AuthorCompany(id=1189619191641546883, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191649935492, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191654129797, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010)])]), Author(id=1189619192853700761, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, orderNo=3, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=null, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1189619192954364060, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619192853700761, language=EN, stringName=Yang Yu, firstName=Yang, middleName=null, lastName=Yu, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China
2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1189619193071804573, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619192853700761, language=CN, stringName=于洋, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null)}, companyList=[AuthorCompany(id=1189619191553466495, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191561855104, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191570243713, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010)]), AuthorCompany(id=1189619191641546883, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191649935492, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191654129797, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010)])]), Author(id=1189619193193439391, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, orderNo=4, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=null, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1189619193315074210, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619193193439391, language=EN, stringName=Hai-yan Wang, firstName=Hai-yan, middleName=null, lastName=Wang, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China
2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1189619193403154595, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, authorId=1189619193193439391, language=CN, stringName=王海燕, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null)}, companyList=[AuthorCompany(id=1189619191553466495, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191561855104, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191570243713, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010)]), AuthorCompany(id=1189619191641546883, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191649935492, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191654129797, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010)])])], keywords=[Keyword(id=1189619193659007140, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, orderNo=1, keyword=first principles calculations), Keyword(id=1189619193776447653, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, orderNo=2, keyword=rare earth), Keyword(id=1189619193835167910, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, orderNo=3, keyword=Fe), Keyword(id=1189619193940025511, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, orderNo=4, keyword=generalized solid-state nudged elastic band), Keyword(id=1189619194007134376, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, orderNo=5, keyword=martensitic transformation), Keyword(id=1189619194111991977, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, orderNo=1, keyword=第一性原理计算), Keyword(id=1189619194208460970, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, orderNo=2, keyword=稀土), Keyword(id=1189619194304929963, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, orderNo=3, keyword=铁), Keyword(id=1189619194380427436, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, orderNo=4, keyword=广义固态微动弹性带), Keyword(id=1189619194460119213, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, orderNo=5, keyword=马氏体转变)], refs=[Reference(id=1189619196234309818, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2002, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=[1], rfOrder=0, authorNames=J W Christian, journalName=Oxford, refType=null, unstructuredReference=J W Christian. The Theory of Transformation in Metals and Alloys, Part 1:Equilibrium and General Kinetics Theory, Pergamon Press[M]. Oxford, 2002., articleTitle=The Theory of Transformation in Metals and Alloys, Part 1:Equilibrium and General Kinetics Theory, Pergamon Press, refAbstract=null), Reference(id=1189619196318195899, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1930, volume=null, issue=null, pageStart=null, pageEnd=null, url=null, language=null, rfNumber=[2], rfOrder=1, authorNames=G Kurdjumov, G Sachs, journalName=Z. Phys, refType=null, unstructuredReference=G Kurdjumov, G Sachs. About the Mechanism of Hardening Steel[J]. Z. Phys. 1930,64:325., articleTitle=About the Mechanism of Hardening Steel, refAbstract=null), Reference(id=1189619196423053500, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1964, volume=12, issue=2, pageStart=255, pageEnd=261, url=null, language=null, rfNumber=[3], rfOrder=2, authorNames=A J Bogers, W G Burgers, journalName=Acta Metallurgica, refType=null, unstructuredReference=A J Bogers, W G Burgers. Partial Dislocations on the {110} Planes in the B.C.C. Lattice and the Transition of the F.C.C. into the B.C.C. Lattice[J]. Acta Metallurgica, 1964, 12(2):255-261., articleTitle=Partial Dislocations on the {110} Planes in the B.C., refAbstract=null), Reference(id=1189619196515328189, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1924, volume=null, issue=null, pageStart=25, pageEnd=47, url=null, language=null, rfNumber=[4], rfOrder=3, authorNames=E C Bain, journalName=Transactions of the AIME, refType=null, unstructuredReference=E C Bain. The Nature of Martensite[J]. Transactions of the AIME, 1924,70:25-47., articleTitle=The Nature of Martensite, refAbstract=null), Reference(id=1189619196653740222, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1994, volume=42, issue=10, pageStart=3361, pageEnd=3370, url=null, language=null, rfNumber=[5], rfOrder=4, authorNames=G Ghosh, G B Olson, journalName=Acta Metallurgica et Materialia, refType=null, unstructuredReference=G Ghosh, G B Olson. Kinetics of FCC→BCC Heterogeneous Martensitic Nucleation:I. The Critical Driving Force for Athermal Nucleation[J]. Acta Metallurgica et Materialia, 1994, 42(10):3361-3370., articleTitle=Kinetics of FCC→BCC Heterogeneous Martensitic Nucleation:I. The Critical Driving Force for Athermal Nucleation, refAbstract=null), Reference(id=1189619196817318079, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1994, volume=42, issue=10, pageStart=3371, pageEnd=3379, url=null, language=null, rfNumber=[6], rfOrder=5, authorNames=G Ghosh, G B Olson, journalName=Acta Metallurgica et Materialia, refType=null, unstructuredReference=G Ghosh, G B Olson. Kinetics of FCC→BCC Heterogeneous Martensitic Nucleation:II. Thermal Activation[J]. Acta Metallurgica et Materialia, 1994, 42(10):3371-3379., articleTitle=Kinetics of FCC→BCC Heterogeneous Martensitic Nucleation:II. Thermal Activation, refAbstract=null), Reference(id=1189619196976701632, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1975, volume=null, issue=null, pageStart=791, pageEnd=795, url=null, language=null, rfNumber=[7], rfOrder=6, authorNames=G B Olson, M Cohen, journalName=Metallurgical Transactions A, refType=null, unstructuredReference=G B Olson, M Cohen. Kinetics of Strain-induced Martensitic Nucleation[J]. Metallurgical Transactions A, 1975,6:791-795., articleTitle=Kinetics of Strain-induced Martensitic Nucleation, refAbstract=null), Reference(id=1189619197169639617, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1985, volume=20, issue=1, pageStart=23, pageEnd=31, url=null, language=null, rfNumber=[8], rfOrder=7, authorNames=T Y Hsu, journalName=Journal of Materials Science, refType=null, unstructuredReference=T Y Hsu. An Approximate Approach for the Calculation of Ms in Iron-base Alloys[J]. Journal of Materials Science, 1985, 20(1):23-31., articleTitle=An Approximate Approach for the Calculation of Ms in Iron-base Alloys, refAbstract=null), Reference(id=1189619197329023171, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2020, volume=null, issue=null, pageStart=413, pageEnd=417, url=null, language=null, rfNumber=[9], rfOrder=8, authorNames=Q Luo, H Chen, W Chen, journalName=Scripta Materialia, refType=null, unstructuredReference=Q Luo, H Chen, W Chen, et al. Thermodynamic Prediction of Martensitic Transformation Temperature in Fe-Ni-C System[J]. Scripta Materialia, 2020,187:413-417., articleTitle=Thermodynamic Prediction of Martensitic Transformation Temperature in Fe-Ni-C System, refAbstract=null), Reference(id=1189619197454852294, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2017, volume=118, issue=4, pageStart=362, pageEnd=388, url=null, language=null, rfNumber=[10], rfOrder=9, authorNames=I K Razumov, Y N Gornostyrev, M I Katsnelson, journalName=Physics of Metals and Metallography, refType=null, unstructuredReference=I K Razumov, Y N Gornostyrev, M I Katsnelson. Towards the Ab Initio Based Theory of Phase Transformations in Iron and Steel[J]. Physics of Metals and Metallography, 2017, 118(4):362-388., articleTitle=Towards the Ab Initio Based Theory of Phase Transformations in Iron and Steel, refAbstract=null), Reference(id=1189619197622624457, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2018, volume=null, issue=null, pageStart=57, pageEnd=60, url=null, language=null, rfNumber=[11], rfOrder=10, authorNames=S R Bakhtiari, J Z Liu, B S Shariat, journalName=Scripta Materialia, refType=null, unstructuredReference=S R Bakhtiari, J Z Liu, B S Shariat, et al. Role of Hydrostatic Pressure on the Phase Stability, the Ground State, and the Transformation Pathways of NiTi Alloy[J]. Scripta Materialia, 2018,151:57-60., articleTitle=Role of Hydrostatic Pressure on the Phase Stability, the Ground State, and the Transformation Pathways of NiTi Alloy, refAbstract=null), Reference(id=1189619197773619403, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2016, volume=9, issue=6, pageStart=417, pageEnd=436, url=null, language=null, rfNumber=[12], rfOrder=11, authorNames=F Pan, J Zhang, H Chen, journalName=Materials, refType=null, unstructuredReference=F Pan, J Zhang, H Chen, et al. Effects of Rare Earth Metals on Steel Microstructures[J]. Materials, 2016, 9(6):417-436., articleTitle=Effects of Rare Earth Metals on Steel Microstructures, refAbstract=null), Reference(id=1189619197853311181, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2012, volume=null, issue=null, pageStart=241, pageEnd=248, url=null, language=null, rfNumber=[13], rfOrder=12, authorNames=X Deng, M Jiang, X Wang, journalName=Acta Metalluurgica Siniica, refType=null, unstructuredReference=X Deng, M Jiang, X Wang. Mechanisms of Inclusion Evolution and Intra-granular Acicular Ferrite Formation in Steels Containing Rare Earth Elements[J]. Acta Metalluurgica Siniica, 2012,25:241-248., articleTitle=Mechanisms of Inclusion Evolution and Intra-granular Acicular Ferrite Formation in Steels Containing Rare Earth Elements, refAbstract=null), Reference(id=1189619197916225743, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2017, volume=null, issue=null, pageStart=116, pageEnd=122, url=null, language=null, rfNumber=[14], rfOrder=13, authorNames=X Gao, H Ren, H Wang, journalName=Materials Science and Engineering A, refType=null, unstructuredReference=X Gao, H Ren, H Wang, et al. Effect of Lanthanum on the Precipitation and Dissolution of NbC in Microalloyed Steels[J]. Materials Science and Engineering A, 2017,683:116-122., articleTitle=Effect of Lanthanum on the Precipitation and Dissolution of NbC in Microalloyed Steels, refAbstract=null), Reference(id=1189619198008500433, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2015, volume=null, issue=null, pageStart=33, pageEnd=38, url=null, language=null, rfNumber=[15], rfOrder=14, authorNames=L Chen, X Ma, M Jin, journalName=Metall. Metallurgical and Materials Transactions A, refType=null, unstructuredReference=L Chen, X Ma, M Jin, et al. Beneficial Effect of Microalloyed Rare Earth on S Segregation in High-purity Duplex Stainless Steel[J]. Metall. Metallurgical and Materials Transactions A, 2015,47:33-38., articleTitle=Beneficial Effect of Microalloyed Rare Earth on S Segregation in High-purity Duplex Stainless Steel, refAbstract=null), Reference(id=1189619198104969426, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2007, volume=55, issue=10, pageStart=3457, pageEnd=3466, url=null, language=null, rfNumber=[16], rfOrder=15, authorNames=R Thanneeru, S Patil, S Deshpande, journalName=Acta Materialia, refType=null, unstructuredReference=R Thanneeru, S Patil, S Deshpande, et al. Effect of Trivalent Rare Earth Dopants in Nanocrystalline Ceria Coatings for High-temperature Oxidation Resistance[J]. Acta Materialia, 2007, 55(10):3457-3466., articleTitle=Effect of Trivalent Rare Earth Dopants in Nanocrystalline Ceria Coatings for High-temperature Oxidation Resistance, refAbstract=null), Reference(id=1189619198230798547, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2017, volume=null, issue=null, pageStart=82, pageEnd=90, url=null, language=null, rfNumber=[17], rfOrder=16, authorNames=C Liu, R I Revilla, Z Liu, journalName=Corrosion Science, refType=null, unstructuredReference=C Liu, R I Revilla, Z Liu, et al. Effect of Inclusions Modified by Rare Earth Elements (Ce, La) on Localized Marine Corrosion in Q460NH Weathering Steel[J]. Corrosion Science, 2017,129:82-90., articleTitle=Effect of Inclusions Modified by Rare Earth Elements (Ce, La) on Localized Marine Corrosion in Q460NH Weathering Steel, refAbstract=null), Reference(id=1189619198369210580, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2020, volume=null, issue=null, pageStart=245, pageEnd=256, url=null, language=null, rfNumber=[18], rfOrder=17, authorNames=H Liu, P Fu, H Liu, journalName=J. Journal of Materials Science & Technology, refType=null, unstructuredReference=H Liu, P Fu, H Liu, et al. Effects of Rare Earth Elements on Microstructure Evolution and Mechanical Properties of 718H Pre-hardened Mold Steel[J]. J. Journal of Materials Science & Technology, 2020,50:245-256., articleTitle=Effects of Rare Earth Elements on Microstructure Evolution and Mechanical Properties of 718H Pre-hardened Mold Steel, refAbstract=null), Reference(id=1189619198448902357, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1999, volume=59, issue=3, pageStart=1758, pageEnd=null, url=null, language=null, rfNumber=[19], rfOrder=18, authorNames=G Kresse, D Joubert, journalName=Physical Review B, refType=null, unstructuredReference=G Kresse, D Joubert. From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method[J]. Physical Review B, 1999, 59(3):1758., articleTitle=From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method, refAbstract=null), Reference(id=1189619198549565654, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1994, volume=50, issue=24, pageStart=17953, pageEnd=17979, url=null, language=null, rfNumber=[20], rfOrder=19, authorNames=P E Blöchl, journalName=Physical Review B, refType=null, unstructuredReference=P E Blöchl. Projector Augmented-wave Method[J]. Physical Review B, 1994, 50(24):17953-17979., articleTitle=Projector Augmented-wave Method, refAbstract=null), Reference(id=1189619198646034647, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=1991, volume=43, issue=11, pageStart=8911, pageEnd=null, url=null, language=null, rfNumber=[21], rfOrder=20, authorNames=Y Wang, J P Perdew, journalName=Physical Review B, refType=null, unstructuredReference=Y Wang, J P Perdew. Spin Scaling of the Electron-gas Correlation Energy in the High-density Limit[J]. Physical Review B, 1991, 43(11):8911., articleTitle=Spin Scaling of the Electron-gas Correlation Energy in the High-density Limit, refAbstract=null), Reference(id=1189619198742503640, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2020, volume=null, issue=null, pageStart=43, pageEnd=50, url=null, language=null, rfNumber=[22], rfOrder=21, authorNames=R Xie, S Lu, W Li, journalName=Acta Materialia, refType=null, unstructuredReference=R Xie, S Lu, W Li, et al. Dissociated Dislocation-mediated Carbon Transport and Diffusion in Austenitic Iron[J]. Acta Materialia, 2020,191:43-50., articleTitle=Dissociated Dislocation-mediated Carbon Transport and Diffusion in Austenitic Iron, refAbstract=null), Reference(id=1189619199015133401, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2015, volume=null, issue=null, pageStart=281, pageEnd=289, url=null, language=null, rfNumber=[23], rfOrder=22, authorNames=X Zhang, T Hickel, J Rogal, journalName=Acta Materialia, refType=null, unstructuredReference=X Zhang, T Hickel, J Rogal, et al. Structural Transformations among Austenite, Ferrite and Cementite in Fe-C Alloys:A Unified Theory Based on Ab Initio Simulations[J]. Acta Materialia, 2015,99:281-289., articleTitle=Structural Transformations among Austenite, Ferrite and Cementite in Fe-C Alloys:A Unified Theory Based on Ab Initio Simulations, refAbstract=null), Reference(id=1189619199203877082, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2018, volume=null, issue=null, pageStart=11473, pageEnd=11487, url=null, language=null, rfNumber=[24], rfOrder=23, authorNames=R Salloom, D Reith, R Banerjee, journalName=Journal of Materials Science, refType=null, unstructuredReference=R Salloom, D Reith, R Banerjee, et al. First Principles Calculations on the Effect of Interstitial Oxygen on Phase Stability and β-α″ Martensitic Transformation in Ti-Nb Alloys[J]. Journal of Materials Science, 2018,53:11473-11487., articleTitle=First Principles Calculations on the Effect of Interstitial Oxygen on Phase Stability and β-α″ Martensitic Transformation in Ti-Nb Alloys, refAbstract=null), Reference(id=1189619199426175195, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2006, volume=414, issue=1-2, pageStart=36, pageEnd=41, url=null, language=null, rfNumber=[25], rfOrder=24, authorNames=L T Kong, B X Liu, journalName=Journal of Alloys and Compounds, refType=null, unstructuredReference=L T Kong, B X Liu. Distinct Magnetic States of Metastable FCC Structured Fe and Fe-Cu Alloys Studied by Ab Initio Calculations[J]. Journal of Alloys and Compounds, 2006, 414(1-2):36-41., articleTitle=Distinct Magnetic States of Metastable FCC Structured Fe and Fe-Cu Alloys Studied by Ab Initio Calculations, refAbstract=null), Reference(id=1189619199572975836, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2011, volume=35, issue=4, pageStart=588, pageEnd=593, url=null, language=null, rfNumber=[26], rfOrder=25, authorNames=D Connétable, M Mathon, J Lacaze, journalName=Calphad, refType=null, unstructuredReference=D Connétable, M Mathon, J Lacaze. First Principle Energies of Binary and Ternary Phases of the Fe-Nb-Ni-Cr System[J]. Calphad, 2011, 35(4):588-593., articleTitle=First Principle Energies of Binary and Ternary Phases of the Fe-Nb-Ni-Cr System, refAbstract=null), Reference(id=1189619199686222045, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, doi=null, pmid=null, pmcid=null, year=2015, volume=null, issue=null, pageStart=281, pageEnd=289, url=null, language=null, rfNumber=[27], rfOrder=26, authorNames=X Zhang, T Hickel, J Rogal, journalName=Acta Materialia, refType=null, unstructuredReference=X Zhang, T Hickel, J Rogal, et al. Structural Transformations among Austenite, Ferrite and Cementite in Fe-C Alloys:A Unified Theory Based on Ab Initio Simulations[J]. Acta Materialia, 2015,99:281-289., articleTitle=Structural Transformations among Austenite, Ferrite and Cementite in Fe-C Alloys:A Unified Theory Based on Ab Initio Simulations, refAbstract=null)], funds=null, companyList=[AuthorCompany(id=1189619191553466495, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191561855104, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191570243713, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191553466495, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010)]), AuthorCompany(id=1189619191641546883, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, xref=null, ext=[AuthorCompanyExt(id=1189619191649935492, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China), AuthorCompanyExt(id=1189619191654129797, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, companyId=1189619191641546883, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010)])], figs=[ArticleFig(id=1189619194703388846, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, label=null, caption=null, figureFileSmall=1416lBle1ZaFmJO7Esi3hQ==, figureFileBig=JJWThGvkD4NYhZPceoh1PA==, tableContent=null), ArticleFig(id=1189619194837606575, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, label=图1, caption=fcc-Fe向bcc-Fe基于Bain机制转变的G-SSNEB模型, figureFileSmall=1416lBle1ZaFmJO7Esi3hQ==, figureFileBig=JJWThGvkD4NYhZPceoh1PA==, tableContent=null), ArticleFig(id=1189619195127013552, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, label=null, caption=null, figureFileSmall=RX6IVh6Q4EVp9GtLZaK5rA==, figureFileBig=F5qG5p7f/fh1T0+4tGPoog==, tableContent=null), ArticleFig(id=1189619195240259761, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, label=图2, caption=fcc-Fe向bcc-Fe马氏体转变的最小能量路径和磁矩变化, figureFileSmall=RX6IVh6Q4EVp9GtLZaK5rA==, figureFileBig=F5qG5p7f/fh1T0+4tGPoog==, tableContent=null), ArticleFig(id=1189619195307368626, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, label=null, caption=null, figureFileSmall=B+kbAZCONpN6Qg5ETt76Sw==, figureFileBig=nScsB+i6L2JBXrgj6EDWlQ==, tableContent=null), ArticleFig(id=1189619195403837619, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, label=图3, caption=纯Fe、Fe143La和Fe143Ce在c/a=1.14时的总态密度(TDOS), figureFileSmall=B+kbAZCONpN6Qg5ETt76Sw==, figureFileBig=nScsB+i6L2JBXrgj6EDWlQ==, tableContent=null), ArticleFig(id=1189619195550638260, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, label=null, caption=null, figureFileSmall=ERSWVfy7jITCQ8EvKnxHcQ==, figureFileBig=6kltgbVlN/AoAJ3WIgLEVw==, tableContent=null), ArticleFig(id=1189619195638718645, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, label=图4, caption=La和Ce及其第一近邻(1nn)Fe原子的投影态密度, figureFileSmall=ERSWVfy7jITCQ8EvKnxHcQ==, figureFileBig=6kltgbVlN/AoAJ3WIgLEVw==, tableContent=null), ArticleFig(id=1189619195722604726, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
fcc-system(AFMD) Formation energy bcc-system(FM) Formation energy Formation energy difference
fcc-Fe 0.152 bcc-Fe 0 0.152
fcc-Fe143La 0.105 bcc-Fe143La 0.018 0.087
fcc-Fe143Ce 0.096 bcc-Fe143Ce 0.007 0.089
), ArticleFig(id=1189619195789713591, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, label=表1, caption=

fcc-Fe和bcc-Fe及其含稀土体系的形成能计算结果 eV/atom

, figureFileSmall=null, figureFileBig=null, tableContent=
fcc-system(AFMD) Formation energy bcc-system(FM) Formation energy Formation energy difference
fcc-Fe 0.152 bcc-Fe 0 0.152
fcc-Fe143La 0.105 bcc-Fe143La 0.018 0.087
fcc-Fe143Ce 0.096 bcc-Fe143Ce 0.007 0.089
), ArticleFig(id=1189619195865211064, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Sort Pure Fe Fe143La Fe143Ce
Per atom Per atom La Fe(1nn) Per atom Ce Fe(1nn)
Spin-up/eV 5.124 4.748 4.673 4.685 5.076 4.880 4.701
Spin-down/eV 2.845 3.187 4.678 2.534 2.896 5.359 2.509
Moment/μB 2.237 2.207 -0.022 2.218 1.556 -0.507 2.201
), ArticleFig(id=1189619195953291449, tenantId=1146029695717560320, journalId=1185652524569653253, articleId=1188430997373727160, language=CN, label=表2, caption=

c/a=1.14的FM状态下,不同体系中自旋向上、自旋向下、RE原子及其第一近邻(1nn)Fe原子的价电子数和磁矩

, figureFileSmall=null, figureFileBig=null, tableContent=
Sort Pure Fe Fe143La Fe143Ce
Per atom Per atom La Fe(1nn) Per atom Ce Fe(1nn)
Spin-up/eV 5.124 4.748 4.673 4.685 5.076 4.880 4.701
Spin-down/eV 2.845 3.187 4.678 2.534 2.896 5.359 2.509
Moment/μB 2.237 2.207 -0.022 2.218 1.556 -0.507 2.201
)], attaches=null, journal=Journal(id=1185652280146587652, delFlag=0, nameCn=包钢科技, nameEn=Science & Technology of Baotou Steel, nameHistory1=null, nameHistory2=null, issn=1009-5438, eissn=null, cn=15-1210/TF, coden=null, periodic=1, language=CN, oaType=null, ccby=null, superviseOffice=null, ownerOffice=null, pubOffice=null, editorOffice=null, officeType=null, aims=null, clcCode=null, officeProv=null, officeCity=null, officeAddr=null, officeZip=null, officeEmail=null, officePhone=null, editDirector=null, officeDirector=null, officeDirectorPhone=null, officeStaffNum=null, officeEmpNum=null, coverPicUrl=MuxxMe9Pr9qgO8IAocuQTg==, journalPrice=null, startedYear=null, abbrevIsoEn=null, journalRemark=null, publicationField=null, createdTime=1760611131943, updatedTime=1761728493461, createdBy=18614031015, updatedBy=13701087609, firstLetterCn=B, firstLetterEn=B, subjectCode=Engineering, subjectName=Engineering, subjectCodeEn=Engineering, subjectNameEn=null, picCn=MuxxMe9Pr9qgO8IAocuQTg==, picEn=ou3AszwYb0n2VtOVtaZ2lw==, jcr=null, cjcr=null, exts=[JournalExt(id=1190338834354245756, language=CN, name=包钢科技, nameHistory1=null, nameHistory2=null, managedBy=, sponsoredBy=, publishedBy=, editorOffice=, officeProv=null, officeCity=null, officeAddr=, officeZip=, editDirector=, officeDirector=null, officePhone=null, coverPicUrl=null, journalRemark=, submitArticleUrl=null, websiteUrl=, createdTime=1761728493536, updatedTime=1761728493536, createdBy=13701087609, updatedBy=13701087609, submissionGuidelinesUrl=, submissionAuthorUrl=https://bgkj.chinajournal.net.cn/EditorDN/index.aspx?t=1, submissionEditorUrl=https://bgkj.chinajournal.net.cn/EditorDN/index.aspx?t=3, submissionReviewUrl=https://bgkj.chinajournal.net.cn/EditorDN/index.aspx?t=2, submissionCeEditorUrl=, submissionAeEditorUrl=, option={"copyright":""}), JournalExt(id=1190338834408771709, language=EN, name=Science & Technology of Baotou Steel, nameHistory1=null, nameHistory2=null, managedBy=, sponsoredBy=, publishedBy=, editorOffice=, officeProv=null, officeCity=null, officeAddr=, officeZip=, editDirector=, officeDirector=null, officePhone=null, coverPicUrl=null, journalRemark=, submitArticleUrl=null, websiteUrl=, createdTime=1761728493549, updatedTime=1761728493549, createdBy=13701087609, updatedBy=13701087609, submissionGuidelinesUrl=, submissionAuthorUrl=https://bgkj.chinajournal.net.cn/EditorDN/index.aspx?t=1, submissionEditorUrl=https://bgkj.chinajournal.net.cn/EditorDN/index.aspx?t=3, submissionReviewUrl=https://bgkj.chinajournal.net.cn/EditorDN/index.aspx?t=2, submissionCeEditorUrl=, submissionAeEditorUrl=, option={"copyright":""})], databaseList=null, tenantJournalId=1185652524569653253, websiteList=[Website(id=1185655046684423052, webName=null, webTitle=null, webDomain=null, webCopyrigh=null, webIpcNo=null, seoTitle=null, seoKeywords=null, seoDescription=null, tenantJournalId=null, journalId=1185652524569653253, journalNameCn=null, journalNameEn=null, grayFlag=null, tenantId=1146029695717560320, platformId=null, journalGroupId=null, journalGroupNameCn=null, journalGroupNameEn=null, type=1, domain=https://castjournals.cast.org.cn/joweb/bgkj/CN, language=CN, createTime=1760611791535, createBy=18614031015, updateTime=1760611862376, updateBy=18614031015, name=包钢科技, tplId=1146099689490845704, title=包钢科技, delFlag=0, indexPage=/home, props=[WebsiteProps(id=1185675258741801724, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=articleTextType, value=kx, createTime=1760616610465, updateTime=1760616610465, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675258708247289, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=banner, value=null, createTime=1760616610457, updateTime=1760616610457, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675258699858680, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=logo, value=https://castjournals.cast.org.cn/joweb/bgkj/CN/file/pic?fileId=nthji6+GG9SlnD/dssvyKA==, createTime=1760616610455, updateTime=1760616610455, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675258737607419, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=picServerUrl, value=https://castjournals.cast.org.cn/joweb/bgkj/CN/file/pic, createTime=1760616610464, updateTime=1760616610464, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675258729218810, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=staticResourcePath, value=https://castjournals.cast.org.cn/joweb/cast_kjdb_cn_619/, createTime=1760616610462, updateTime=1760616610462, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675258750190333, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=themeColor, value=null, createTime=1760616610467, updateTime=1760616610467, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675258758578942, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046684423052, code=themeStyle, value=null, createTime=1760616610469, updateTime=1760616610469, creator=18614031015, updator=18614031015)]), Website(id=1185655046801863567, webName=null, webTitle=null, webDomain=null, webCopyrigh=null, webIpcNo=null, seoTitle=null, seoKeywords=null, seoDescription=null, tenantJournalId=null, journalId=1185652524569653253, journalNameCn=null, journalNameEn=null, grayFlag=null, tenantId=1146029695717560320, platformId=null, journalGroupId=null, journalGroupNameCn=null, journalGroupNameEn=null, type=1, domain=https://castjournals.cast.org.cn/joweb/bgkj/EN, language=EN, createTime=1760611791563, createBy=18614031015, updateTime=1760611898113, updateBy=18614031015, name=包钢科技-英文, tplId=1146101810881728533, title=Science & Technology of Baotou Steel, delFlag=0, indexPage=/home, props=[WebsiteProps(id=1185675300932305667, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=articleTextType, value=kx, createTime=1760616620524, updateTime=1760616620524, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675300907139840, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=banner, value=null, createTime=1760616620518, updateTime=1760616620518, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675300898751231, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=logo, value=https://castjournals.cast.org.cn/joweb/bgkj/EN/file/pic?fileId=nthji6+GG9SlnD/dssvyKA==, createTime=1760616620516, updateTime=1760616620516, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675300923917058, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=picServerUrl, value=https://castjournals.cast.org.cn/joweb/bgkj/EN/file/pic, createTime=1760616620522, updateTime=1760616620522, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675300915528449, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=staticResourcePath, value=https://castjournals.cast.org.cn/joweb/cast_kjdb_en_623/, createTime=1760616620520, updateTime=1760616620520, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675300936499972, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=themeColor, value=null, createTime=1760616620525, updateTime=1760616620525, creator=18614031015, updator=18614031015), WebsiteProps(id=1185675300999414533, tenantId=1146029695717560320, journalId=null, journalGroupId=null, siteId=1185655046801863567, code=themeStyle, value=null, createTime=1760616620540, updateTime=1760616620540, creator=18614031015, updator=18614031015)])], journalTitle=包钢科技, weixinUrl=null, journalUrl=null, iacademicId=null, status=1, seqNo=null, journalTitleEn=Science & Technology of Baotou Steel, journalPhotoCn=MuxxMe9Pr9qgO8IAocuQTg==, journalPhotoEn=ou3AszwYb0n2VtOVtaZ2lw==, journalFirstLetter=B, journalRecommend=null, journalNew=null, journalCollection=1, jcrJf=null, cjcrJf=null, jcrJfStr=null, cjcrJfStr=null, submissionFirstDecision=null, sciSubjectClassification=null, casSubjectClassification=null, citeScore=null, totalCitationFrequency=null, icpCode=null, psCode=null, advertisingLicenseCode=null, copyrightInformation=null, country=null, option=, provinceCode=null, provinceName=null, collectFlag=false), detailUrlCn=https://castjournals.cast.org.cn/joweb/bgkj/CN/Y2024/V50/I4/47, detailUrlEn=https://castjournals.cast.org.cn/joweb/bgkj/EN/Y2024/V50/I4/47, pdfUrlCn=https://castjournals.cast.org.cn/joweb/bgkj/CN/PDF/Y2024/V50/I4/47, pdfUrlEn=https://castjournals.cast.org.cn/joweb/bgkj/EN/PDF/Y2024/V50/I4/47, aliStartDate=null, aliEndDate=null, collectionFlag=false, citedCount=null, citedUrl=null, reference=null)
收藏切换
RE(La,Ce)对Fe经Bain转变路径马氏体相变的影响
收藏切换
PDF下载
高雪云 1, 2 , 邢磊 1, 2 , 樊文波 1, 2 , 于洋 1, 2 , 王海燕 1, 2
包钢科技 | 2024,50(4): 47-53
收起
收藏切换
包钢科技 | 2024, 50(4): 47-53
RE(La,Ce)对Fe经Bain转变路径马氏体相变的影响
全屏
高雪云1, 2, 邢磊1, 2, 樊文波1, 2, 于洋1, 2, 王海燕1, 2
作者信息
  • 1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
  • 2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010

    • 高雪云(1980-),男,内蒙古包头市人,博士,研究员,现从事先进金属材料研发工作。

Effects of Rare Earth (La, Ce) on Martensite Phase Transformation with Fe Passing Bain Transformation Path
Xue-yun Gao1, 2, Lei Xing1, 2, Wen-bo Fan1, 2, Yang Yu1, 2, Hai-yan Wang1, 2
Affiliations
  • 1. School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia Autonomous Region, China
  • 2. Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia Autonomous Region, China
出版时间: 2024-08-25
文章导航
收藏切换
摘要
收起

探究稀土(RE)对铁基合金相变的影响在含稀土先进高强度钢的开发过程中具有重要意义。文章利用第一性原理计算从驱动力和最小能量路径两方面研究了La和Ce对钢马氏体相变的影响。对形成能的计算表明,RE取代部分Fe原子增加了fcc-Fe的稳定性,降低了bcc-Fe的稳定性,从而降低了马氏体相变驱动力。同时,对固态微动弹性带方法的分析表明,在含RE的体系中,当相变沿着Bain转变路径进行到c/a比为1.14的FM态时,会出现一个额外的能垒,这与RE原子轨道与近邻Fe原子轨道之间的杂化导致磁矩骤降有关。

第一性原理计算  /  稀土  /  铁  /  广义固态微动弹性带  /  马氏体转变

The exploration for effects of rare earth (RE) on phase transformation of Fe-based alloy is significant in the development process of advanced high strength steel containing RE. In the paper, the effects of La and Ce on martensite phase transformation of steel are studied from such two aspects as driving force and minimum energy path (MEP) using first principles calculations. The calculations of formation energy revealed that the stability of fcc-Fe was increased and stability of bcc-Fe was decreased through substitution of RE for part of Fe atom so that the driving force of martensite phase transformation was decreased. Meanwhile, the analysis on generalized solid-state nudged elastic band method indicated that there would be an additional energy barrier when phase transformation went on to the FM state with ratio c/a of 1.14 along Bain transformation path in the system containing RE, which was related to the sudden decrease of magnetic moment caused by the hybridization between atomic orbital of RE and nearby atomic orbital of Fe.

first principles calculations  /  rare earth  /  Fe  /  generalized solid-state nudged elastic band  /  martensitic transformation
高雪云, 邢磊, 樊文波, 于洋, 王海燕. RE(La,Ce)对Fe经Bain转变路径马氏体相变的影响. 包钢科技, 2024 , 50 (4) : 47 -53 .
Xue-yun Gao, Lei Xing, Wen-bo Fan, Yang Yu, Hai-yan Wang. Effects of Rare Earth (La, Ce) on Martensite Phase Transformation with Fe Passing Bain Transformation Path[J]. Science & Technology of Baotou Steel, 2024 , 50 (4) : 47 -53 .
正文
收起
由于马氏体具有较高的硬度,在双相(DP)钢和淬火-配分(Q&P)钢等先进高强度钢(AHSSs)的开发中引起了广泛的关注,这些钢可以通过多相组织的调控来实现高强度和高塑性。关于马氏体相变机理,许多研究人员从热力学、动力学和晶体学等方面进行了大量研究[1]。在晶体学模型方面,目前存在多种转变理论,如Kurdjumov-Sachs模型[2]、Bogers-Burgers模型[3]和Bain路径模型[4]。其中,Bain转变路径常用于描述马氏体从fcc到bcc的剪切转变。根据Bain模型,对于fcc晶格,马氏体转变以均匀变形的方式发生,即沿z轴压缩20%,同时沿x和y轴膨胀12%。
为了阐明合金元素对残余奥氏体稳定性以及马氏体转变的驱动力和Ms温度的影响,研究人员建立了许多热力学模型[5-8]。最近,Luo等人[9]提出了一种Fe-Ni-C体系马氏体转变的热力学预测模型,该模型还同时考虑了剪切能、扩张应变能和位错储能等非化学因素。基于密度泛函理论(Density Functional Theory,DFT)的第一性原理,结合了量子力学原理以及原子核与电子的相互作用和运动规律,在计算中不需要经验参数,只需要基本的物理常数,通过求解薛定谔方程,即可得出系统基态的最基本性质的原理,也被广泛应用于合金体系相变研究[10-11],并且可以从电子结构方面对相变行为进行解释。
在先进高强钢中,稀土元素能够净化钢液、改性夹杂物、提高高温抗氧化性和耐腐蚀性等[12-17]。之前的许多研究[18]表明,稀土元素La和Ce能提高过冷奥氏体稳定性并延缓奥氏体转变,这为通过相变动力学调控先进高强钢性能提供了更多途径。然而,目前鲜有报导阐明RE对奥氏体转变的影响机理。
为了深入了解La和Ce对钢马氏体转变的影响,本文利用第一性原理,计算了fcc和bcc结构的形成能,研究了纯Fe和含RE的Fe体系fcc→bcc相变的潜力。之后,利用广义固态微动弹性带(Generalized Solid-State Nudged Elastic Band,G-SSNEB)计算并探讨了马氏体相变过程中沿Bain转变路径的最小能量路径(MEP)以及相应的磁矩和体积变化。
1 计算方法和建模
收起
本文采用基于密度泛函理论(DFT)框架下的Vienna Ab-Initio Simulation Package(VASP)软件包[19]进行了第一性原理计算。价电子与离子之间的相互作用使用投影缀加波方法(PAW)来描述,交换关联泛函采用广义梯度近似(GGA)[20-21],截断能量为400 eV。布里渊区积分采用3×3×3的Gamma特殊k点网格。计算中收敛标准为能量小于10-5 eV,每个原子的剩余力小于0.01 eV/Å,且计算中均考虑了自旋极化效应。本文构建了由144个原子构成的3×3×4的fcc-Fe超胞,通过在晶格中置换一个La或Ce原子来构建含有RE(La,Ce)的Fe143RE体系,之后根据Bain转变得到bcc-Fe超胞。使用G-SSNEB方法研究了Bain转化的MEP。
fcc-Fe的稳定磁态是双层反铁磁态(AFMD),bcc-Fe的稳定磁态是铁磁态(FM)[22-23],这表明fcc→bcc转变过程中伴随着磁矩的变化。图1显示了fcc-Fe到bcc-Fe沿Bain转变路径的初始和结束原子结构模型。然而,VASP第一性原理不能在一次计算中考虑磁态的变化,因此,本文分别计算了fcc→bcc在AFMD和FM磁态下的转变路径。
2 结果与讨论
收起
2.1 形成能
为了探究RE对fcc-Fe和bcc-Fe稳定性的影响,本文使用下式计算了相应的形成能[24]:
ΔHf= $\frac{E\left[\mathrm{F}{\mathrm{e}}_{N-1}\mathrm{R}\mathrm{E}\right]-(N-1)E\left[\mathrm{F}\mathrm{e}\right]-E\left[\mathrm{R}\mathrm{E}\right]}{N}$
式中:N为体系中的原子数量,E[FeN-1RE]为含稀土体系的总能量,E[Fe]为Fe原子的能量,E[RE]为RE原子的能量。
基态fcc-Fe和bcc-Fe的磁态分别为AFMD和FM,因此本文分别计算了两种结构在各自稳定磁态下的形成能,结果如表1所示。纯fcc-Fe的形成能为0.152 eV/atom,与文献报道的ΔHf=0.142~0.156 eV/atom相符[25-26]。当一个RE(La,Ce)原子取代fcc-Fe超胞中的一个Fe原子后,fcc-Fe143La和fcc-Fe143Ce的形成能分别为0.105 eV/atom和0.096 eV/atom,而bcc-Fe143La和bcc-Fe143Ce的形成能则分别为0.018 eV/atom和0.007 eV/atom。表明RE取代降低了fcc-Fe的形成能,而bcc-Fe则会导致其形成能升高。换言之,RE(La,Ce)的取代提高了fcc-Fe的稳定性,降低了bcc-Fe的稳定性。纯fcc-Fe与纯bcc-Fe之间形成能的差值为0.152 eV/atom,而加入稀土La、Ce后,形成能差值分别降低至0.087 eV/atom和0.089 eV/atom。因此,La和Ce的取代降低了fcc-Fe和bcc-Fe之间的形成能差(即转变驱动力)。
2.2 马氏体转变的最小能量路径
利用G-SSNEB方法计算的纯Fe、Fe143La和Fe143Ce体系的基于Bain转变路径的fcc→bcc马氏体转变的MEP和磁矩变化如图2所示。在FM状态下,fcc-Fe并不稳定,因此,FM态中fcc→bcc转变的初始结构为面心四方(fct)结构。由图2(a)可知,纯Fe在FM状态下的马氏体转变为无障碍转变,从fcc到bcc转变过程中其能量逐渐降低,这与前人的理论研究一致[27]。而对于AFMD态的Fe,其最小能量路径伴随着fcc向bcc的转变不断升高,其峰值位于c/a=1.14处。FM态bcc-Fe的能量远低于AFMD态,这表明磁矩对Fe的fcc和bcc结构的稳定性起着重要作用。当温度降低到Ms以下时,在AFMD fcc-Fe和FM bcc-Fe之间能量差的驱动下,会发生fcc→bcc的固相转变。这种转变需要克服26.9 meV/atom的能量势垒(即纯Fe马氏体相变的能垒),才能同时实现四方形变和磁矩转变。由图2(b)可知,在La的作用下,Fe143La体系在AFMD状态下的Bain路径MEP与纯Fe类似,而Fe143La在FM态下的Bain路径MEP则与纯Fe不同。FM态下的Fe143La体系能量随着c/a值的降低不断下降,在c/a=1.20附近达到最低值,之后迅速上升,在c/a=1.14处达到峰值,从而产生另一个63.2 meV的能垒。Fe143Ce体系也呈现出与Fe143La相似的能量变化趋势,相变过程中存在24.0 meV和53.7 meV两个能垒。因此,稀土La、Ce的加入提高了Fe通过Bain机制发生马氏体相变的能垒。
图2(d)为Bain转变过程中,三种体系平均磁矩的变化。由图2(d)可知,三种体系结构转变过程中伴随着磁矩的变化。初始时,随着Bain转变的进行,纯Fe体系磁矩不断增大,在c/a=1.20附近达到峰值,随后保持在较高的磁矩水平。而Fe143La体系的磁矩也在c/a=1.20附近达到最高值,但其随后发生下降,在c/a=1.14附近形成波谷;Fe143Ce体系的磁矩则在c/a=1.28附近达到最高值,随后发生下降,也在c/a=1.14附近形成波谷,最后上升至与前两种体系一致的磁矩水平。这些突然的磁性变化导致了更不稳定的电子结构,从而导致了相变能量势垒的出现。
为了更加深入地了解钢中添加RE引起的磁矩变化,本文计算了c/a=1.14时FM态纯Fe、Fe143La和Fe143Ce体系的态密度(Density of states,DOS),其结果如图3所示。这三种体系的总DOS主要由Fe的d轨道电子贡献。同时,图3表明La和Ce的取代导致了自旋向上和自旋向下的DOS偏移,这种偏移导致自旋向上、向下价电子的差值增大,而磁矩来源于自旋向上和自旋向下的价电子差值增大。三种体系自旋向上、向下价电子计算结果如表2所示。由表2第2、3、6列可知,纯Fe体系自旋向上和自旋向下的价电子数分别为5.124和2.845,随着La和Ce的取代,自旋向上的价电子数均减少,而自旋向下的价电子数则增加。因此,La和Ce的取代使得体系中自旋向上和自旋向下的价电子数差减小,从而导致Fe143La和Fe143Ce的磁矩与纯Fe相比降低。
通过计算体系中原子的分态密度可以进一步分析稀土原子对电子结构的影响。Fe143La和Fe143Ce体系在Bain转变至c/a=1.14时的分态密度结果如图4所示,图中给出了RE原子及其最近邻Fe原子的分态密度曲线。由图4(a)可知,由于没有电子占据La原子的f轨道,其f电子态主要分布在导带中。La原子在-5~4 eV范围内的电子态主要来源于其d轨道。La原子自旋向上和自旋向下的总态密度(TDOS)均穿过费米能级,La原子与其第一近邻(1nn)的Fe原子之间存在明显的d-d轨道杂化。进一步观察可以看到,La原子d轨道与Fe原子d轨道在0.5~2.5 eV的自旋向下态发生了明显的杂化,这导致La原子的低自旋态。因此,如表2所示,La原子自旋向上和自旋向下的价电子数分别为4.673和4.678,相应的局部磁矩为-0.022 μB。如表2第5列所示,La原子d轨道和Fe原子d轨道之间的杂化也降低了1nn Fe原子自旋向上和自旋向下的态密度之间的不对称性,从而降低了Fe原子的磁矩。Fe143Ce体系TDOS如图4(b)所示,可以观察到类似的Ce原子d轨道和Fe原子d轨道之间的杂化,此外,Ce原子f轨道为自旋向下的态密度贡献了更多的价电子,也参与了费米能级附近的杂化,从而导致Ce原子及其1nn Fe原子的磁矩降低。
3 结论
收起
(1)在Bain相变模型的基础上,通过第一性原理计算并探讨了RE(La,Ce)对钢马氏体相变的影响。形成能的计算表明,La和Ce的取代使fcc-Fe相略微稳定,使bcc-Fe相稳定性降低,从而降低了相变的驱动力。
(2)采用G-SSNEB法确定了马氏体相变沿Bain相变路径的MEP。结果表明,fcc-Fe在马氏体相变过程中发生了四方变形和磁矩的耦合演化,需要克服26.9 meV/atom的能垒才能完成Bain相变。
(3)当RE(La,Ce)存在时,FM态在c/a=1.14处出现了一个额外的能垒。Fe143La和Fe143Ce体系中的附加能垒是由于中间构型的磁矩突然变化引起,其中La和Ce的取代导致与其相邻Fe原子的自旋向上和自旋向下价电子的数量差减小,从而导致体系的磁矩降低。
文献
收起
参考文献 引证文献
排序方式：
[1]
J W Christian. The Theory of Transformation in Metals and Alloys, Part 1:Equilibrium and General Kinetics Theory, Pergamon Press[M]. Oxford, 2002.
[2]
G Kurdjumov, G Sachs. About the Mechanism of Hardening Steel[J]. Z. Phys. 1930,64:325.
[3]
A J Bogers, W G Burgers. Partial Dislocations on the {110} Planes in the B.C.C. Lattice and the Transition of the F.C.C. into the B.C.C. Lattice[J]. Acta Metallurgica, 1964, 12(2):255-261.
[4]
E C Bain. The Nature of Martensite[J]. Transactions of the AIME, 1924,70:25-47.
[5]
G Ghosh, G B Olson. Kinetics of FCC→BCC Heterogeneous Martensitic Nucleation:I. The Critical Driving Force for Athermal Nucleation[J]. Acta Metallurgica et Materialia, 1994, 42(10):3361-3370.
[6]
G Ghosh, G B Olson. Kinetics of FCC→BCC Heterogeneous Martensitic Nucleation:II. Thermal Activation[J]. Acta Metallurgica et Materialia, 1994, 42(10):3371-3379.
[7]
G B Olson, M Cohen. Kinetics of Strain-induced Martensitic Nucleation[J]. Metallurgical Transactions A, 1975,6:791-795.
[8]
T Y Hsu. An Approximate Approach for the Calculation of Ms in Iron-base Alloys[J]. Journal of Materials Science, 1985, 20(1):23-31.
[9]
Q Luo, H Chen, W Chen, et al. Thermodynamic Prediction of Martensitic Transformation Temperature in Fe-Ni-C System[J]. Scripta Materialia, 2020,187:413-417.
[10]
I K Razumov, Y N Gornostyrev, M I Katsnelson. Towards the Ab Initio Based Theory of Phase Transformations in Iron and Steel[J]. Physics of Metals and Metallography, 2017, 118(4):362-388.
[11]
S R Bakhtiari, J Z Liu, B S Shariat, et al. Role of Hydrostatic Pressure on the Phase Stability, the Ground State, and the Transformation Pathways of NiTi Alloy[J]. Scripta Materialia, 2018,151:57-60.
[12]
F Pan, J Zhang, H Chen, et al. Effects of Rare Earth Metals on Steel Microstructures[J]. Materials, 2016, 9(6):417-436.
[13]
X Deng, M Jiang, X Wang. Mechanisms of Inclusion Evolution and Intra-granular Acicular Ferrite Formation in Steels Containing Rare Earth Elements[J]. Acta Metalluurgica Siniica, 2012,25:241-248.
[14]
X Gao, H Ren, H Wang, et al. Effect of Lanthanum on the Precipitation and Dissolution of NbC in Microalloyed Steels[J]. Materials Science and Engineering A, 2017,683:116-122.
[15]
L Chen, X Ma, M Jin, et al. Beneficial Effect of Microalloyed Rare Earth on S Segregation in High-purity Duplex Stainless Steel[J]. Metall. Metallurgical and Materials Transactions A, 2015,47:33-38.
[16]
R Thanneeru, S Patil, S Deshpande, et al. Effect of Trivalent Rare Earth Dopants in Nanocrystalline Ceria Coatings for High-temperature Oxidation Resistance[J]. Acta Materialia, 2007, 55(10):3457-3466.
[17]
C Liu, R I Revilla, Z Liu, et al. Effect of Inclusions Modified by Rare Earth Elements (Ce, La) on Localized Marine Corrosion in Q460NH Weathering Steel[J]. Corrosion Science, 2017,129:82-90.
[18]
H Liu, P Fu, H Liu, et al. Effects of Rare Earth Elements on Microstructure Evolution and Mechanical Properties of 718H Pre-hardened Mold Steel[J]. J. Journal of Materials Science & Technology, 2020,50:245-256.
[19]
G Kresse, D Joubert. From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method[J]. Physical Review B, 1999, 59(3):1758.
[20]
P E Blöchl. Projector Augmented-wave Method[J]. Physical Review B, 1994, 50(24):17953-17979.
[21]
Y Wang, J P Perdew. Spin Scaling of the Electron-gas Correlation Energy in the High-density Limit[J]. Physical Review B, 1991, 43(11):8911.
[22]
R Xie, S Lu, W Li, et al. Dissociated Dislocation-mediated Carbon Transport and Diffusion in Austenitic Iron[J]. Acta Materialia, 2020,191:43-50.
[23]
X Zhang, T Hickel, J Rogal, et al. Structural Transformations among Austenite, Ferrite and Cementite in Fe-C Alloys:A Unified Theory Based on Ab Initio Simulations[J]. Acta Materialia, 2015,99:281-289.
[24]
R Salloom, D Reith, R Banerjee, et al. First Principles Calculations on the Effect of Interstitial Oxygen on Phase Stability and β-α″ Martensitic Transformation in Ti-Nb Alloys[J]. Journal of Materials Science, 2018,53:11473-11487.
[25]
L T Kong, B X Liu. Distinct Magnetic States of Metastable FCC Structured Fe and Fe-Cu Alloys Studied by Ab Initio Calculations[J]. Journal of Alloys and Compounds, 2006, 414(1-2):36-41.
[26]
D Connétable, M Mathon, J Lacaze. First Principle Energies of Binary and Ternary Phases of the Fe-Nb-Ni-Cr System[J]. Calphad, 2011, 35(4):588-593.
[27]
X Zhang, T Hickel, J Rogal, et al. Structural Transformations among Austenite, Ferrite and Cementite in Fe-C Alloys:A Unified Theory Based on Ab Initio Simulations[J]. Acta Materialia, 2015,99:281-289.
2024年第50卷第4期
PDF下载
109
49
引用本文
BibTeX
文章信息
  • 接收时间：2024-06-12
  • 首发时间：2025-10-24
  • 出版时间：2024-08-25
补充材料
相关文章
文章信息
作者
出版历史
  • 收稿日期：2024-06-12
基金
作者信息
    1.内蒙古科技大学材料科学与工程学院, 内蒙古 包头 014010
    2.内蒙古自治区新金属材料重点实验室, 内蒙古 包头 014010
参考文献
分享链接
https://castjournals.cast.org.cn/joweb/bgkj/CN/1188430997373727160
分享至
全文二维码

扫描看全文

引用本文
BibTeX
本文的引用情况
2种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
关闭全屏
相关链接
论文
最新文章
热读文章
热点专题
内参
蓝皮书
产业发展报告
传播力报告
期刊分级目录
资讯
学术新闻
行业新闻
学术会议
行业会议
关于
关于我们
联系我们
北京市海淀区学院南路86号
100081
010-62199257
qkjq@cast.org.cn

中国科学技术协会版权所有 京ICP 备10216604号-4 海淀分局备案 1101084647
科技导报社主办 中国科协信息中心技术支持