Please use this identifier to cite or link to this item: http://ktisis.cut.ac.cy/handle/10488/7620
Title: Total-energy and entropy considerations as a probe of chemical order in amorphous silicon carbide
Authors: Denteneer, P. J H 
Kelires, Pantelis C. 
Keywords: Silicon carbide
Entropy
Silicon
Energy
Issue Date: 1998
Publisher: Elsevier
Source: Journal of Non-Crystalline Solids,1998, Volume 231, Issue 1-2, Pages 200-204
Abstract: 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.
URI: http://ktisis.cut.ac.cy/handle/10488/7620
ISSN: 0022-3093
DOI: 10.1016/S0022-3093(98)00539-0
Rights: © 1998 Elsevier Science B.V. All rights reserved.
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