Computer Simulation of Effect of Sub-nano Particle for Dynamic and Thermal Behavior and Mechanical Properties in Amorphous and Crystalline Materials

点击翻译按钮获取中文摘要

1.Molecular dynamics simulation was performed for damage of composites consisting of a coated layer and a substrate by nano indentation. Factors for the change of mechanical properties are analyzed. Simulation model is consisted of an indenter in the form of a right pyramid with a square base, coated layer and substrate. Interatomic potential are approximated by Lennard-Jones potential. The indenter is forced into the coated layer under constant load and temperature condition. Atomistic structure difference of the material, i.e., binary amorphous and fcc crystalline structure and width of the coated layer are changed. Elastic constant, lattice constant and binding energy between coated layer and substrate are controlled by the interatomic potential parameters. Large Young's modulus of the coated layer reduces the damage of layer. Compressive coherency strain in coating layer causes less damage of the material.2.Molecular dynamics simulation is performed for tensile deformation of Nano-crystal dispersed amorphous solid under constant stress condition. The system consists of Xe nano crystals and an Ar-Xe amorphous matrix. Effects of molar ratio of nano crystal, binding energy at inerface and elastic constants of nano crystal to strain rate and yield stress of the amorphous composit are analyzed. Rigidity modulus calculated from Young's modulus and bulk modulus satisfies the linear mixing law.