Structural stability of carbon in the face-centered-cubic (Fm(3)over-barm) phase

被引：30
|
作者：
Murrieta, G [1 ]
Tapia, A [1 ]
de Coss, R [1 ]
机构：
[1] CINVESTAV, Dept Fis Aplicada, Merida 97310, Yucatan, Mexico
来源：
CARBON | 2004年 / 42卷 / 04期
关键词：
crystal structure; lattice constant; elastic properties;
D O I：
10.1016/j.carbon.2004.01.043
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 structural stability of carbon in the face-centered-cubic (Fm3m) phase has been investigated by means of first-principles full-potential calculations. We have calculated the total energy as a function of the isotropic, tetragonal, and trigonal deformations for bulk fcc carbon. We find that the total energy shows a minimum for the isotropic deformation at the lattice parameter a = 3.08 Angstrom, but exhibits maxima for the tetragonal and trigonal deformations. This means that the fcc structure is not a true metastable phase of carbon. Possible mechanisms contributing to the stabilization of fee carbon thin films on diamond are discussed. (C) 2004 Elsevier Ltd. All rights reserved.
引用
收藏
页码：771 / 774
页数：4
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