粉末冶金技术2026，Vol.44Issue(2)：275-291,17.DOI:10.19591/j.cnki.cn11-1974/tf.2025040009
第一性原理计算在金刚石/金属复合材料中的应用现状
Application status of first-principles calculations in diamond/metal composites
摘要
Abstract
Diamond has the advantages of high hardness,high thermal conductivity,and good chemical stability,and is widely used in the fields of superhard tools,semiconductors,optics,and electronic devices.However,the high interfacial energy between diamond and metals affects the performance of diamond/metal composites,and improving the interfacial properties has become the research hotspot.First-principles calculations can reveal the interfacial structure and properties of diamond/metal composites from the atomic and electronic scales.The theoretical basis of first-principles calculation method was expounded on this article,the applications of first-principles calculations in interfacial interactions,thermophysical properties,and mutual chemical interactions of diamond/metal composites were systematically reviewed,and the existing problems and future prospects were also discussed.It is found that the crystal plane,termination species,and element doping have the significant effects on the interfacial bonding and properties,and strengthening the interfacial bonding is beneficial for improving the thermal conductivity of the composites.关键词
第一性原理计算/金刚石/金属复合材料/界面结构/导热性/金刚石工具Key words
first principles calculations/diamond/metal composite materials/interface structure/thermal conductivity/diamond tools分类
通用工业技术引用本文复制引用
董光,杜全斌,江涛,王英华,崔冰,于奇..第一性原理计算在金刚石/金属复合材料中的应用现状[J].粉末冶金技术,2026,44(2):275-291,17.基金项目
河南省重点研发与推广专项科技攻关项目(252102230005,252102220019,262102221025,262102230126) （252102230005,252102220019,262102221025,262102230126）
