Papers by Keyword: Stillinger-Weber Potential

Abstract: Structural and dynamical properties of the rapid solidification process of liquid Ge have been investigated by molecular-dynamics calculations based on the Stillinger-Weber potential. The variations of microstructures during the solidification process are analyzed by the self-diffusion coefficient D(T), pair correlation function g(r) curves and the HA bond-type index method. The melting point implicated in D(T) is about 2100 K. The pair correlation function g(r) obtained by the simulated in liquid Ge is good agreement with experiment, the fist-peak of g(r) gradually becomes higher and sharper with the temperature decreasing, when temperature drops to 1400 K, the second-peak of g(r) begins to split. The change of HA bond-type indicated that the most important structural change occurs in the temperature range 1400 K-700 K.

Abstract: This paper proposes a novel atomistic-continuum mechanics (ACM) based on the finite element method (FEM) to investigate the mechanical bulk behavior of atomic-level single crystal silicon under uniaxial tensile loading. The ACM could be reduced efficiently the computational time and maintained the simulation accuracy. A general form of Stillinger-Weber potential function was used for interaction between the silicon atoms in the ACM simulations. Simulation results shows that the Young’s modulus of single crystal silicon were 121.8, 153 and 174.6 GPa along the (100), (110) and (111) crystallographic plane, respectively. These results are in reasonable agreement with the experiment and simulation results reported in the literature.