Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第18卷    第3期    总第108期    2008年3月

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文章编号:1004-0609(2008)03-0494-11
电子理论在材料科学中的应用
李武会1,任凤章1,马战红1,贾淑果1,田保红1,郑茂盛2

(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)

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。

 

关键字: 电子理论;密度泛函理论;余氏理论;程氏理论;材料科学

Application of electron theories in materials science
LI Wu-hui1, REN Feng-zhang1, MA Zhan-hong1, JIA Shu-guo1, TIAN Bao-hong1, ZHENG Mao-sheng2

1. School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471003, China;2. Department of Physics, Northwest University, Xi’an 710069, China

Abstract: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.

 

Key words: electron theory; density functional theory; YU Rui-huang theory; CHENG Kai-jia theory; materials science

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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