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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.