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Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide

Erhart, P. and Albe, K. (2005):
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
In: Phys. Rev. B, American Physical Society, pp. 035211-1, 71, (3), [Online-Edition: http://prb.aps.org/abstract/PRB/v71/i3/e035211],
[Article]

Abstract

We present an analytical bond-order potential for silicon, carbon, and silicon carbide that has been optimized by a systematic fitting scheme. The functional form is adopted from a preceding work {\}Phys. Rev. B 65, 195124 (2002) and is built on three independently fitted potentials for Si-Si, C-C, and Si-C interaction. For elemental silicon and carbon, the potential perfectly reproduces elastic properties and agrees very well with first-principles results for high-pressure phases. The formation enthalpies of point defects are reasonably reproduced. In the case of silicon stuctural features of the melt agree nicely with data taken from literature. For silicon carbide the dimer as well as the solid phases B1, B2, and B3 were considered. Again, elastic properties are very well reproduced including internal relaxations under shear. Comparison with first-principles data on point defect formation enthalpies shows fair agreement. The successful validation of the potentials for configurations ranging from the molecular to the bulk regime indicates the transferability of the potential model and makes it a good choice for atomistic simulations that sample a large configuration space.

Item Type: Article
Erschienen: 2005
Creators: Erhart, P. and Albe, K.
Title: Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide
Language: English
Abstract:

We present an analytical bond-order potential for silicon, carbon, and silicon carbide that has been optimized by a systematic fitting scheme. The functional form is adopted from a preceding work {\}Phys. Rev. B 65, 195124 (2002) and is built on three independently fitted potentials for Si-Si, C-C, and Si-C interaction. For elemental silicon and carbon, the potential perfectly reproduces elastic properties and agrees very well with first-principles results for high-pressure phases. The formation enthalpies of point defects are reasonably reproduced. In the case of silicon stuctural features of the melt agree nicely with data taken from literature. For silicon carbide the dimer as well as the solid phases B1, B2, and B3 were considered. Again, elastic properties are very well reproduced including internal relaxations under shear. Comparison with first-principles data on point defect formation enthalpies shows fair agreement. The successful validation of the potentials for configurations ranging from the molecular to the bulk regime indicates the transferability of the potential model and makes it a good choice for atomistic simulations that sample a large configuration space.

Journal or Publication Title: Phys. Rev. B
Volume: 71
Number: 3
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 28 Feb 2012 15:24
Official URL: http://prb.aps.org/abstract/PRB/v71/i3/e035211
Identification Number: doi:10.1103/PhysRevB.71.035211
Funders: Financial support by the German foreign exchange server (DAAD) through a bilateral travel program is gratefully acknowledged.
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