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Molecular-dynamics investigation of the dynamic properties of Pd and Al metals, and their alloys

Çoruh, Ali
The dynamic properties of Palladium (Pd) and Aluminum (Al) metals and their alloys are investigated by means of Molecular Dynamics using the Quantum Sutton-Chen force field in five different concentrations. Calculations have been carried out for liquid structures. Although this study is done for liquid structures, basic solid state properties are also investigated to prove the validity of potential parameters. Results are compared with each other and with experimental, theoretical and simulated results. Liquid state transferability of Quantum Sutton-Chen parameters have been investigated and discussed. High temperature properties, which are not easy to work experimentally, are simulated and high temperature behavior of Pd-Al alloy is investigated.