Molecular dynamics simulations of the lattice thermal conductivity of Cu-Ni alloys

Abstract

Radiation is inevitable to result in changes in the macroscopic properties of alloys, including the heat transport characteristics of the material. The effects of temperature, irradiation damage and tensile strain on the lattice thermal conductivity of Cu-Ni alloys were investigated using the equilibrium molecular dynamics (EMD) method. The results show that the lattice thermal conductivity of Cu-Ni alloys changes with increasing Ni content, which is due to enhanced phonon scattering as a result of poor mass and lattice disorder. The phonon scattering is exacerbated with increasing temperature, which further leads to the change of lattice thermal conductivity. Compared with pre-irradiation Cu-Ni alloys, the type, quantity and distribution of defects produced by irradiation will significantly affect the lattice thermal conductivity of Cu-Ni alloys. The tensile strain introduces more phonon scattering centers, which further reduces the heat transfer efficiency. This study provides a fundamental understanding of heat transport in disordered metallic systems.

Keywords: Radiation Damage, Cu-Ni alloys, Molecular Dynamics Simulations, Lattice Thermal Conductivity