Please use this identifier to cite or link to this item: http://ktisis.cut.ac.cy/handle/10488/7726
Title: Short-range order and energetics of disordered silicon-carbon alloys
Authors: Kelires, Pantelis C. 
Keywords: Carbon
Silicon alloys
Geometry
Hydrogenation
Issue Date: 1992
Publisher: APS American Physical Society
Source: Physical Review B,1992, Volume 46, Issue 16, Pages 10048-10061
Abstract: Monte Carlo simulations, based on an empirical potential approach, have yielded detailed information about the structural and compositional short-range order as well as the energetics of disordered silicon-carbon alloys. It is found that the network of the amorphous phase deviates from an ideal tetrahedral geometry because a considerable number of carbon atoms are threefold coordinated, especially in the carbon-rich samples. Silicon, on the other hand, retains a coordination number of four. There is no phase separation. Comparing the present results with experimental observations, it is speculated that hydrogenation will promote tetrahedral carbon coordination. In the liquid phase the tendency of carbon towards low coordination dominates the structural characteristics. Silicon coordination in stoichiometric samples is much less than in pure l-Si, indicating persistence of tetrahedral order and covalent bonding. Even at high pressures (1 Mbar) carbon coordination remains lower than four, while at this pressure pure l-C is less dense than diamond. Regarding chemical ordering, the two disordered phases show a characteristic difference. The amorphous samples exhibit a significant degree of ordering (but with homopolar bonds always present), while the liquid has a random distribution of Si and C atoms. This gradual weakening of the Si-C bond is nicely explained by analyzing the total energy of the system into bond energies. The bulk modulus of the amorphous phase is found to be larger than that of c-SiC.
URI: http://ktisis.cut.ac.cy/handle/10488/7726
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.46.10048
Rights: © 1992 The American Physical Society.
Appears in Collections:Άρθρα/Articles

Show full item record

SCOPUSTM   
Citations 5

41
checked on Feb 4, 2017

WEB OF SCIENCETM
Citations 5

45
checked on Dec 28, 2016

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.