电子理论在材料科学中的应用  

Application of electron theories in materials science

作　　者：李武会[1] 任凤章[1] 马战红[1] 贾淑果[1] 田保红[1] 郑茂盛[2] 

机构地区：[1]河南科技大学材料科学与工程学院,洛阳471003 [2]西北大学物理学系,西安710069

出　　处：《中国有色金属学报》2008年第3期494-504,共11页The Chinese Journal of Nonferrous Metals

基　　金：国家自然科学基金资助项目(50771042);河南省高等学校青年骨干教师资助计划项目(2005-461);河南省自然科学基金资助项目(0411050100)

摘　　要：介绍密度泛函理论(DFT)、余氏理论(EET)和程氏理论(TFDC),综述DFT在功能材料、结构材料和表面科学等领域中的应用,EET在金属材料和陶瓷材料等领域中的应用,以及TFDC在晶体中位错稳定性、簿膜内应力、纳米材料等领域中的应用,阐述了3种电子理论的相互关系和应用特点,展望3种电子理论的应用前景,指出三者的有机结合是电子理论发展的有效途径。Density functional theory （DFT）, YU Rui-huang theory （Empirical Electron Theory of Solids and Molecules, EET） and CHENG Kai-jia theory （Modified Thomas-Fermi-Dirac electron theory, TFDC） were briefly introduced. The application of DFT in the area of functional materials, structural materials, surface science and so on, the application of EET in the area of metal alloys and ceramics and the application of TFDC in the area of dislocation stability, internal stresses inside thin films and nanomaterials were emphasized. The correlations among the three kinds of electron theories and their respective characteristics of application were described. Moreover, the conclusion with personal views towards future applications of them were put forward and their organic integration was proposed as an effective way to the development of electron theories.

关 键 词：电子理论 密度泛函理论 余氏理论 程氏理论 材料科学 

分 类 号：TG111.1[金属学及工艺—物理冶金]