Molecular Dynamics Simulation of Bulk Silicon under Strain
H. Zhao, N.R. Aluru
University of Illinois at Urbana-Champaign, US
modeling of materials, finite temperature, thermodynamical properties, strain effects
In this paper, thermodynamical properties such as Helmholtz free energy and internal energy when the silicon crystal is subjected to a compression, stretch and a shear deformation are calculated using classical MD open source code (LAMMPS) with the Tersoff interatomic potential. With the correct quantum correction, we computed the Helmholtz free energy by adopting the Frenkel-Ladd method  which can be used for any homogeneous solid system. we report MD simulations of silicon under strain at different temperatures for the first time. The results from MD match with the results obtained from the QHMK method. From the pressure versus temperature curves, we also show that the mechanical properties of silicon show some variation with temperature.
Nanotech 2008 Conference Program Abstract