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Interaction and Multiscale Mechanics, Vol. 1, No. 2 (2008) 303-315 303 Molecular dynamics simulation of bulk silicon

Summary: Interaction and Multiscale Mechanics, Vol. 1, No. 2 (2008) 303-315 303
Molecular dynamics simulation of bulk silicon
under strain
H. Zhao* and N. R. Aluru
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and
Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
(Received February 1, 2008, Accepted April 30, 2008)
Abstract. In this paper, thermodynamical properties of crystalline silicon under strain are calculated
using classical molecular dynamics (MD) simulations based on the Tersoff interatomic potential. The
Helmholtz free energy of the silicon crystal under strain is calculated by using the ensemble method
developed by Frenkel and Ladd (1984). To account for 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 using the corresponding energy deviation between the classical and
quantum harmonic oscillators. We calculate the variation of thermodynamic properties with temperature and
strain and compare them with results obtained by using the quasi-harmonic model in the reciprocal space.
Keywords: modeling of materials; silicon; finite temperature; thermodynamical properties; strain
effects; Molecular Dynamics; Tersoff potential.
1. Introduction
Nanoelectromechanical systems (NEMS) are sensors, actuators, devices and systems with a
critical dimension ranging from a few nanometers to several tens of nanometers. They find wide-


Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign


Collections: Engineering; Materials Science