Mechanical properties of Pd, Pt and its alloy nanowires studied by molecular dynamics simulations

摘要

The research work carried out in this thesis with the help of molecular dynamics (MD) simulation techniques to study the mechanical properties of Pd, Pt and Pd50-Pt50 alloy nanowire. Classical molecular dynamics simulation deformation studies of Pd, Pt and Pd50-Pt50were acted upon using LAMMPS (Large scale atomic/molecular massively parallel simulator). The ductile nature of Pd, Pt and its alloy nanowire is observed through a series of VMD (visual molecular dynamics) snapshots taken at different strains. Mechanical properties were evaluated by subjecting the nanowires to uniaxial tensile deformation at varying strain rates and temperature. It was found that nanowires were sensitive to strain rate and temperature conditions. There are five strain rates (1%, 3%, 5%, 8%,and 10% ps-1) at which MD simulations have been done. Also tensile deformation has been done at four different temperatures (100K, 300K, 500K, and 700K). Strain rate sensitivity of the mentioned nanowire is also evaluated. It is found that strain rate sensitivity fluctuates with respect to temperature.