Molecular dynamics simulation of elastic properties of CuPd nanowire

Abstract

In this study, the molecular dynamics (MD) simulation technique is employed to investigate the influence of nanowire diameter on the elastic properties of pure Cu and Pd as well as Cu–20%Pd, Cu–40%Pd, Cu–60%Pd and Cu–80%Pd (at%) nanowires. The interaction between atoms Cu–Cu, Pd–Pd as well as Cu–Pd were calculated by Quantum Sutton–Chen (Q–SC) many body potential. The temperature and pressure of the system were controlled by Nose–Hoover thermostat and Berendsen barostat, respectively. The effect of the nanowire thickness on the cohesive energy, Poisson ratio, elastic stiffness constants ( C 11, C 12 and C 44) as well as the bulk modulus ( B) was studied in NPT ensemble at 10 K. The obtained results show that there is an initial change in the mechanical properties of B, C 11 and C 12 with the thickness of the nanowire, following which the properties remained unchanged as the nanowire grows in size. However the C 44 value was found to be almost independent of nanowire thickness. Moreover, The MD results have shown the cohesive energy per atom and Poisson ratio depends to diameter of nanowires.