Molecular Dynamics Study on Thermodynamical Properties of Bulk Silicon Under Strain

H Zhao and NR Aluru, NSTI NANOTECH 2008, VOL 3, TECHNICAL PROCEEDINGS, 651-654 (2008).

With classical molecular dynamics (AID) simulation, thermodynamical properties such as Helmholtz free energy and internal energy are calculated when the silicon crystal is subjected to a compression/tension and a shear deformation. In order to account for the quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by the corresponding energy deviation between the classical and quantum harmonic oscillators from the quasi-harmonic approximations. We calculate the variation of thermodynamical properties of bulk silicon with temperature and strain and compare them with results obtained by using the quasi-harmonic approximations in the reciprocal space.

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