Atomic Simulations of Si@Ge and Ge@Si Nanowires for Mechanical and Thermal Properties

Molecular dynamics simulations using Tersoff potential were performed in order to study the evolution of atomic packing structures, loading states on atoms, and tensile tests, as well thermal properties Si/Ge core–shell nanowires with different structures ratios at temperatures. Potential energy pair distribution functions indicate structural features these During uniaxial testing along wire axis temperatures, stages including elasticity, plasticity, necking, fractures are characterized through stress–strain curves, Young’s modulus, strength, obtained. The patterns Lode–Nadai parameters reveal deformation distributions strains simulation results that temperature increases, elasticity during stretching process becomes less apparent. modulus room show differences changing ratios. In addition, level pressures atoms under compression or tension. Temperature strain significantly affects pressure nanowires. phonon density states, when varying composition strain, suggest vibration modes temperature. heat capacities also determined.