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1 Journal of Achievements in Materials and Manufacturing Engineering

1 2008

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Molecular dynamics study of Cu-Pd ordered alloys

Özdemir Kart S., Erbay A., Kiliç H., Cagin T., Tomak M.

Journal of Achievements in Materials and Manufacturing Engineering

2008

Vol. 31, nr 1

41-46

Purpose: The goal of the paper is to study the molecular dynamics of Cu-Pd ordered alloys. Design/methodology/approach: The thermal and mechanical properties of Cu, Pd pure metals and their ordered intermetallic alloys of Cu3Pd(L12) and CuPd3(L12) are studied by using the molecular dynamics simulation. The melting behavior of the metals considered in this work is studied by utilizing quantum Sutton-Chen (Q-SC) many-body potential. The effects of temperature and concentration on the physical properties of Cu-Pd system are analyzed. Findings: A wide range of properties of Cu, Pd pure metals and their Cu3Pd and CuPd3 ordered intermetallics is presented. It was found that this potential is suitable to give the general characteristics of the melting process in these systems. Practical implications: The simulation results such as cohesive energy, density, elastic constants, bulk modulus, heat capacity, thermal expansion and melting points are in good agreement with the available experimental data and other theoretical calculations. Originality/value: To the best our knowledge this work presents, for the first time, a wide range of physical properties of alloys focusing on Cu-Pd ordered compounds.