Physical Characteristics of Ni x Zr100–x Alloys Based on Stretching and Heating Processes Using Molecular Dynamics Simulation

Abstract

The physical characteristics of Ni x Zr100–x proportions based on stretching and heating processes were investigated using molecular dynamics (MD) simulation. The physical characteristics included axial stretching, slip vector of dislocation nucleation, radial distribution function, Poisson’s ratio, and internal energy of thermophysical properties of the Ni x Zr100–x proportions. The second-moment approximation for tight-binding many-body potential was used for Ni x Zr100–x physical characteristics during the MD simulation. Results show that the most Zr atoms of Ni x Zr100–x models after axis stretching obviously move and accumulate at the outside of the Ni x Zr100–x models due to high-temperature softening behavior and high covalent bond strength. The Poisson’s ratios of the Ni20Zr80, Ni40Zr60, Ni50Zr50 Ni60Zr40, and Ni80Zr20, are 0.401, 0.397, 0.490, 0.437, and 0.385, respectively. The Ni50Zr50 proportion has highest Poisson’s ratio, indicating that the transverse contraction strain to longitudinal extension strain is largest than others proportions. For the thermophysical properties, the atoms of Ni50Zr50 in solids are orientation order.