Article(id=1304141568697463225, tenantId=1146029695717560320, journalId=1303687303576780880, issueId=1304141567850213817, articleNumber=null, orderNo=null, doi=10.3969/j.issn.1009-3842.2026.03.010, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1772726400000, receivedDateStr=2026-03-06, revisedDate=1774281600000, revisedDateStr=2026-03-24, acceptedDate=null, acceptedDateStr=null, onlineDate=1788861179756, onlineDateStr=2026-09-08, pubDate=1782576000000, pubDateStr=2026-06-28, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1788861179756, onlineIssueDateStr=2026-09-08, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1788861179756, creator=13701087609, updateTime=1788861179756, updator=13701087609, issue=Issue{id=1304141567850213817, tenantId=1146029695717560320, journalId=1303687303576780880, year='2026', volume='', issue='3', pageStart='1', pageEnd='134', issueExtLink='null', onlineDate='null', pubDate='1782576000000', pubDateStr='2026-06-28', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1788861179554, creator='13701087609', updateTime=1788924930580, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1304408959088092087, tenantId=1146029695717560320, journalId=1303687303576780880, issueId=1304141567850213817, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1304408959088092088, tenantId=1146029695717560320, journalId=1303687303576780880, issueId=1304141567850213817, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=86, endPage=94, ext={EN=ArticleExt(id=1304141569783787962, articleId=1304141568697463225, tenantId=1146029695717560320, journalId=1303687303576780880, language=EN, title=First-principle Study of Cr Doping on Cu/Al/Ag-diamond Interface, columnId=1304141568877814747, journalTitle=Copper Engineering, columnName=Material Preparation and Process Engineering, runingTitle=null, highlight=null, articleAbstract=

Metal/diamond composites with excellent thermal and mechanical properties are promising materials for thermal management applications, but the weak interfacial bonding between metals and diamond restricts industrialization processing. In this study, first-principle calculations based on density functional theory were employed, focusing on the (111) planes of three face-centered cubic (FCC) metals (Al, Cu, and Ag) and the (111) plane of diamond. A series of Cr-doped interface models with a concentration gradient of 12.5%~62.5% were constructed to systematically investigate the regulatory effect of Cr doping on interfacial bonding performance. Combined with calculations of surface relaxation, surface energy, and interfacial adhesion work, as well as analyses of charge density difference and partial density of states (PDOS), the microscopic mechanism of interfacial strengthening was revealed. Results showed that Cr doping exhibited a significant strengthening effect on Cu/diamond and Ag/diamond interfaces: adhesion work presented a distinct increasing trend with the rise of doping concentration, reaching 0.265 J/m² and 0.254 J/m², respectively, at a concentration of 62.5%, both significantly higher than those at 12.5% concentration. In contrast, due to the strong intrinsic Al-C polar covalent bonds and saturated electronic structure at the Al/diamond interface, Cr doping only slightly improved adhesion work to 0.293 J/m², showing low sensitivity to concentration changes. Analysis of interfacial electronic structure confirmed that introduction of Cr can form stable Cr-C covalent bonds through strong hybridization between Cr-3d orbit and C-2p orbit, thereby reconstructing interfacial electronic structure. However, Al formed saturated covalent bonds with C, making it difficult for Cr to participate in effective hybridization. This study provided an important theoretical basis for optimization interfacial design of metal/diamond composite materials and offered guiding significance for promoting their applications in fields such as thermal management.

, authors=Rui Ma¹, Jingjing Sun¹, Wenna Li¹, Lin Li¹, Meng Li¹, Hai Huang², authorsList=Rui Ma, Jingjing Sun, Wenna Li, Lin Li, Meng Li, Hai Huang, authorCompany=null, correspAuthors=Jingjing Sun, 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, fund=null), CN=ArticleExt(id=1304141570140303803, articleId=1304141568697463225, tenantId=1146029695717560320, journalId=1303687303576780880, language=CN, title=铬掺杂对铜、铝、银与金刚石界面结合性能的影响：第一性原理研究, columnId=1304141569037198301, journalTitle=铜业工程, columnName=材料制备与加工工程, runingTitle=null, highlight=null, articleAbstract=

金属/金刚石复合材料具有优异的热学与力学性能，在热管理领域极具应用前景，但金属与金刚石（diamond）界面结合薄弱的问题，制约了其产业化进程。本文采用基于密度泛函理论的第一性原理计算，以铝（Al）、铜（Cu）、银（Ag）三种面心立方金属的（111）面与diamond的（111）面为研究对象，通过构建12.5%~62.5%浓度梯度的过渡金属铬（Cr）掺杂界面模型，系统探究Cr掺杂对界面结合性能的调控作用，结合表面弛豫、表面能、界面黏附功计算，以及差分电荷密度、态密度（PDOS）分析，揭示界面强化的微观机制。结果表明：Cr掺杂对Cu/diamond与Ag/diamond界面的强化效果显著，黏附功随掺杂浓度升高呈明显递增趋势，62.5%浓度时分别达到0.265 J/m²和0.254 J/m²，均显著高于12.5%浓度时的数值；而Al/diamond界面因本征Al-C极性共价键作用较强，电子结构饱和，Cr掺杂仅能将黏附功小幅提升至0.293 J/m²。界面电子结构分析证实：Cr的引入可通过Cr-3d轨道与C-2p轨道强杂化，形成稳定Cr-C共价键，重构界面电子结构；而Al与C已形成稳定的共价键，Cr难以参与有效杂化。本研究为金属/金刚石复合材料的界面优化设计提供了重要理论依据，对推动其在热管理等领域的应用具有指导意义。

, authors=马睿¹, 孙静静¹, 李文娜¹, 李林¹, 李梦¹, 黄海², authorsList=马睿, 孙静静, 李文娜, 李林, 李梦, 黄海, authorCompany=null, correspAuthors=孙静静, authorNote=, correspAuthorsNote=, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=7jawez/lml0/rI6fTuotKQ==, magXml=m2AdyUva87blxlGJtcs7KQ==, pdfUrl=null, pdf=VjPjPopeHLsjWLio2NJiRw==, pdfFileSize=7672128, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=gbMKR2+NKyRHvSahFtXVhQ==, mapNumber=null, fund=null)}, authors=[Author(id=1304141570563928515, tenantId=1146029695717560320, journalId=1303687303576780880, articleId=1304141568697463225, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=13869350594@163.com, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1304141570652008901, tenantId=1146029695717560320, journalId=1303687303576780880, articleId=1304141568697463225, authorId=1304141570563928515, language=EN, stringName=Rui Ma, firstName=Rui, middleName=null, lastName=Ma, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=¹, address=^1.School of Physics and Optoelectronic Engineering，Zhongyuan University of Technology，Zhengzhou 450007，China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1304141570731700678, tenantId=1146029695717560320, journalId=1303687303576780880, articleId=1304141568697463225, authorId=1304141570563928515, language=CN, stringName=马睿, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=¹, address=^1.中原工学院 物理与光电工程学院，河南 郑州 450007, bio={"content":"

马睿（1998—），男，山东无棣人，硕士研究生，研究方向：金属/金刚石界面强化，E-mail：13869350594@163.com

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马睿（1998—），男，山东无棣人，硕士研究生，研究方向：金属/金刚石界面强化，E-mail：13869350594@163.com

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