Atomistic Calculation of Elastic Moduli in Strained Silicon

Report No. ARL-RP-167
Authors: Richard Zhu; Ernian Pan; Peter W. Chung; Xinli Cai; Kim M. Liew; Alper Buldum
Date/Pages: April 2007; 12 pages
Abstract: Strained silicon is becoming a new technology in silicon industry where the novel strain-induced features are utilized. In this report we present a molecular dynamic prediction for the elastic stiffnesses C11, C12, and C44 in strained silicon as functions of the volumetric strain level. Our approach combines basic continuum mechanics with the classical molecular dynamic approach, supplemented with the Stillinger?Weber potential. Using our approach, the bulk modulus, effective elastic stiffnesses C11, C12, and C44 of the strained silicon, including also the effective Young?s modulus and Poisson?s ratio, are all calculated and presented in terms of figures and formulae. In general, our simulation indicates that the bulk moduli, C11, C12, increase with increasing volumetric strain whilst C44 is almost independent of the volumetric strain. The difference between strained moduli and those at zero strain can be very large, and therefore use of standard free-strained moduli should be cautious.
Distribution: Approved for public release
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Last Update / Reviewed: April 1, 2007