Article(id=1322943873110114818, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1322942627649303277, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20200537, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1595174400000, receivedDateStr=2020-07-20, revisedDate=1600617600000, revisedDateStr=2020-09-21, acceptedDate=null, acceptedDateStr=null, onlineDate=1793343998457, onlineDateStr=2026-10-30, pubDate=1624118400000, pubDateStr=2021-06-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793343998457, onlineIssueDateStr=2026-10-30, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793343998457, creator=13701087609, updateTime=1793343998457, updator=13701087609, issue=Issue{id=1322942627649303277, tenantId=1146029695717560320, journalId=1263187385517883426, year='2021', volume='49', issue='6', pageStart='1033', pageEnd='1246', issueExtLink='null', onlineDate='null', pubDate='1624118400000', pubDateStr='2021-06-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793343701517, creator='13701087609', updateTime=1793345989266, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1322952223231181603, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1322942627649303277, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1322952223231181604, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1322942627649303277, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1056, endPage=1064, ext={EN=ArticleExt(id=1322943874775253509, articleId=1322943873110114818, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Structural Stability and Mechanical Property of Li_xCoO₂ Calculated by First-Principles Method, columnId=null, journalTitle=Journal of the Chinese Ceramic Society, columnName=null, runingTitle=null, highlight=null, articleAbstract=

The structure stability, electronic structure properties and mechanical properties of Li_xCoO₂(0≤x≤1) as cathode material for lithium-ion battery were investigated by the first principles method based on density functional theory. The results show that the crystal structure of Li_xCoO₂ changes from hexagonal structure to monoclinic P2/m structure as x = 0.5, and then changes to hexagonal structure as x = 0. The conduction band of Li_xCoO₂ is partially filled and the valence band is completely filled with the de-intercalation of Li atom. As a result, the metal property and the electron conductivity of Li_xCoO₂ both increase, and the spin polarization phenomenon appears. The Co—O bond in Li_xCoO₂ is a covalent bond partially with an ionic bond. The ionic properties of Co—O bond weaken and the covalent properties increase with the de-intercalation of Li atom. The bulk modulus (B), shear modulus (G) and Young's modulus of Li_xCoO₂ decrease with the de-intercalation of Li atom, while the Poisson ratio and the anisotropy index increase. The change of G/B value shows that LiCoO₂ is brittle and then changes to ductile during de-intercalation process.

, authors=Ding SHEN^{1, 2}, Laigui WANG², Shuwei TANG¹, Wen SUN¹, Wei Dong¹, Shaobin YANG¹, authorsList=Ding SHEN, Laigui WANG, Shuwei TANG, Wen SUN, Wei Dong, Shaobin YANG, authorCompany=null, correspAuthors=Shaobin YANG, authorNote=, correspAuthorsNote=, 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, fund=null), CN=ArticleExt(id=1322943883134501391, articleId=1322943873110114818, tenantId=1146029695717560320, journalId=1263187385517883426, language=CN, title=Li_xCoO₂(0≤x≤1)结构稳定性和力学性质的第一性原理计算, columnId=0, journalTitle=硅酸盐学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

采用基于密度泛函的第一性原理，从电子层次计算研究了锂离子电池正极材料Li_xCoO₂（0≤x≤1）的晶体结构、电子结构和力学性质。结果表明：Li_xCoO₂在脱锂过程中晶体结构会发生转变，当x=0.5时由六方结构晶型转变为单斜结构P2/m晶型，当完全脱锂（x=0）时又转变为六方结构晶型。随着Li原子的脱出，Li_xCoO₂导带被部分填充，价带被完全填充，金属性质和电子导电性增强，并出现自旋极化。Li_xCoO₂中Co—O键为含有部分离子性特征的共价键，随着Li原子的脱出，Co—O键的离子性特征减弱，共价性特征增强。随着Li原子的脱出，Li_xCoO₂的体积模量（B）、剪切模量（G）和弹性模量（E）均呈现逐渐减小的趋势，而Poisson比和各向异性指数逐渐增大。G/B值变化趋势表明，LiCoO₂呈脆性，脱锂过程中向韧性转变。

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SHEN Ding (1982-), male, Ph.D., Associate Professor. E-mail: shending028@163.com

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SHEN Ding (1982-), male, Ph.D., Associate Professor. E-mail: shending028@163.com

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沈丁（1982—），男，博士，副教授。

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沈丁（1982—），男，博士，副教授。

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