Embedded cluster and supercell study of the structure of the interstitial Cu-C solid solutions

被引：0
|
作者：
Ellis, DE
Dorfman, S [1 ]
Fuks, D
Evenhaim, R
Mundim, KC
机构：
[1] Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel
[2] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA
[3] Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1998年 / 70卷 / 4-5期
关键词：
electronic structure calculations; microstructure; composites; solid solutions;
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The preferable carbon occupation in copper-based solid solutions is modeled in different Cu-C lattice cells and dusters. A study is based on the comparative analysis of electronic density distributions for different interatomic distances, supercell configurations, and compositions of carbon. For these solid solutions we use the linear muffin-tin orbitals (LMTO) and discrete variation method (DVM) computer codes which allow us to calculate equilibrium positions of carbon atoms. We study the concentration dependence of the lattice parameter in Cu-C solid solution and discuss the charge transfer in this system. (C) 1998 John Wiley & Sons, Inc.
引用
收藏
页码：1085 / 1092
页数：8
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