Empirical bond-order potential description of thermodynamic properties of crystalline silicon
作者:
Lisa J. Porter,
Sidney Yip,
Masatake Yamaguchi,
Hideo Kaburaki,
Meijie Tang,
期刊:
Journal of Applied Physics
(AIP Available online 1997)
卷期:
Volume 81,
issue 1
页码: 96-106
ISSN:0021-8979
年代: 1997
DOI:10.1063/1.364102
出版商: AIP
数据来源: AIP
摘要:
Thermodynamic properties of silicon (diamond cubic phase) are calculated using an empirical many-body potential developed by Tersoff [Phys. Rev. Lett.56, 632 (1986)] based on the concept of bond order. It is shown that this model gives predictions in good agreement with experiment for those properties governed by energetics (free energy, entropy, and heat capacity). The thermal expansion coefficient is less well described, which is traced to the fact that the model potential, in its present version, is overly stiff and therefore unable to account properly for the volume dependence of the transverse acoustic modes. Furthermore, sensitivity of the potential to whether each atom remains bonded to only four neighbors indicates that the short-range nature of the potential may necessitate model improvement before it is suitable for studies of thermomechanical properties at elevated temperatures or large deformations. ©1997 American Institute of Physics.
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