第一性原理在固溶体研究中的应用现状  

Application of First-principles Calculation in the Research of Solid Solution

作　　者：董强 潘利文[1,2,3] 张赛楠 胡治流 赵翠华[1,2] 黄丹琳 施俊[1] DONG Qiang;PAN Liwen;ZHANG Sainan;HU Zhiliu;ZHAO Cuihua;HUANG Danlin;SHI Jun(School of Materials Science and Engineering,Guangxi University,Nanning 530004;Guangxi Key Laboratory of Nonferrous Metals and Distanctive Materials Processing,Nanning 530004;Center Ecological Collaborative Innovation for Aluminum Industry in Guangxi,Nanning 530004;Teaching Affairs Office,Guangxi University,Nanning 530004)

机构地区：[1]广西大学材料科学与工程学院,南宁530004 [2]广西有色金属及特色材料加工重点实验室,南宁530004 [3]广西生态型铝产业协同创新中心,南宁530004 [4]广西大学教务处,南宁530004

出　　处：《材料导报》2017年第A02期449-453,483,共6页Materials Reports

基　　金：广西自然科学基金(2016GXNSFAA380223);广西大学科研基金(XJZ100343)

摘　　要：材料工程中广泛应用的材料很大一部分是固溶体材料,固溶体掺杂元素的不同将导致其力学、电学、热学、磁学等性能以及化学性质的变化。通过第一性原理模拟计算可以快速优选掺杂方式,优化固溶体的性质,获得综合性能优越的固溶体。简单介绍了第一性原理在固溶体研究中的研究方法,主要综述了第一性原理在固溶体电子结构、稳定性、弹性常数、热力学和堆垛层错能量的应用现状。总结了第一性原理在固溶体研究中存在的问题,并提出了展望。In the material engineering,most kinds of the applied materials are solid solution.Solid solution will change in mechanical,electrical,thermal,magnetic,and chemical properties due to different doping elements.Using the simulation calculation of first principles can preferentially select the doping method quickly,optimize the properties of solid solution and finally obtain solid solution with superior comprehensive performance.In this paper,the research methods of first principles in studying solid solution were introduced concisely.The application research statuses of first principles in electronic structure,stability,elastic constants,thermodynamics and stacking fault energy of solid solution was mainly reviewed.Finally,the existing problems of first principles in the studying of solid solution were summarized and the outlook was raised.

关 键 词：固溶体 第一性原理 电子结构 稳定性 

分 类 号：TB303[一般工业技术—材料科学与工程]