Molecular dynamics simulation of elastic properties of CuPd nanowire |
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Authors: | Jamal Davoodi Maryam Ahmadi |
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Affiliation: | 1. School of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, Australia;2. Department of Chemistry, University of Wisconsin—Parkside, 900 Wood Road, Box 2000, Kenosha, WI 53141, United States;1. Division of Nuclear Materials and Fuel, State Power Investment Corporation Research Institute, Beijing 102209, PR China;2. School of Physics, Wuhan University of Science and Technology, Wuhan 430081, PR China;3. School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, PR China |
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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 (C11, C12 and C44) 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, C11 and C12 with the thickness of the nanowire, following which the properties remained unchanged as the nanowire grows in size. However the C44 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. |
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