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By Zhi Tang1, huijuan zhao1, Narayan Aluru1

1. University of Illinois at Urbana-Champaign

Compute the strain effects on the thermal properties of bulk crystalline silicon

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Version 1 - published on 15 May 2006

doi:10.4231/D3T14TP29 cite this

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SEST computes the strain effects on the thermal properties of bulk crystalline silicon. In SEST, the covalent bonding of the silicon atoms is modeled by the Tersoff interatomic potential. The vibrational frequencies of the atoms are computed by using the theory of lattice dynamics with a quasiharmonic approximation of the Tersoff potential energy. For a user-specified strain, the Helmholtz free energy, entropy, internal energy and the heat capacity are computed and plotted with the temperature varying from 0K to 1500K.


This work was supported by the National Science Foundation.

Cite this work

Researchers should cite this work as follows:

  • H. Zhao, Z. Tang, G. Li and N. R. Aluru, "Quasiharmonic models for the calculation of thermodynamic properties of crystalline silicon under strain", Journal of Applied Physics, Vol. 99, No. 6, Art. No. 064314, 2006.

  • Zhi Tang; huijuan zhao; Narayan Aluru (2006), "SEST," (DOI: 10.4231/D3T14TP29).

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