Total-energy and entropy considerations as a probe of chemical order in amorphous silicon carbide

被引：11
作者：
Kelires, PC
Denteneer, PJH
机构：
[1] Univ Crete, Dept Phys, Heraklion 71003, Crete, Greece
[2] Fdn Res & Technol Hellas, Heraklion 71110, Crete, Greece
[3] Leiden Univ, Inst Lorentz, NL-2300 RA Leiden, Netherlands
来源：
JOURNAL OF NON-CRYSTALLINE SOLIDS | 1998年 / 231卷 / 1-2期
关键词：
D O I：
10.1016/S0022-3093(98)00539-0
中图分类号：
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Total energy calculations of various atomic configurations, carried out within the pseudopotential-density-functional (PDF) formalism, show that partial chemical ordering is by far the most favored phase in amorphous silicon-carbon alloys. The random phase, on the other hand, is the least favored configuration. Configurational entropy contributions to the free energy are not able to reverse this picture, yielding an exceedingly high transition temperature. (C) 1998 Elsevier Science B.V. All rights reserved.
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页码：200 / 204
页数：5
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