Atomistic Determination of Continuum Mechanical Properties of Ion-Bombarded Silicon

Abstract

Highly disordered, ion-processed silicon is studied using a molecular dynamics simulation with empirical interatomic potentials. The surface free energy density, stress-strain relations, and continuum surface features of silicon, bombarded in the simulations to relatively high fluence by medium energy argon ions, are computed statistically by preparing multiple randomized ion-bombarded specimens. The surface-free energy per unit area for the ion-bombarded silicon is about 1.76J∕m2, much lower than the 2.35J∕m2 corresponding to a (001) unrelaxed, crystalline silicon surface. A stress-strain curve is obtained computationally by performing a constant strain test on the ion-bombarded specimens and by calculating stresses from the interatomic forces acting across different cross sections in the sample. The resulting tensile elastic modulus of the material, while slightly elevated due to the prominence of the free surface in the thin layer, is in good agreement with available experimental data. The surface is characterized using an interatomic potential-based C2 continuous sampling method.