First-principles investigation of the Cu–Ni,Cu–Pd,and Ni–Pd binary alloy systems |
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| Affiliation: | 1. Department of Chemistry, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland;2. Department of Materials Science and Engineering, Aalto University, P.O. Box 16200, FI-00076 Aalto, Finland;1. State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001, China;2. MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, State Key Laboratory of Urban Water Resource and Environment, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China;1. Department of Materials Science & Engineering, Changwon National University, 20 Changwondaehak-ro, Uichang-gu, Changwon, Gyeongnam 641-773, Korea;2. Doosan Heavy Industries & Construction Co. Ltd., Casting & Forging Process Technology Development Team, 22 DoosanVolvo-ro, Seongsan-gu, Changwon, Gyeongnam 642-792, Korea;1. State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001, China;2. School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, Weihai 264209, China |
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| Abstract: | Phase diagrams of copper–nickel–palladium binary alloys were determined by density functional theory cluster expansion method. The system has both magnetic and non-magnetic binaries and subtle phase coexistence areas between similar and different kind of lattice types. Furthermore, the CuPd binary has several ordered structures. Cluster expansion models were constructed by heuristic cluster selection for all of the fcc structures and for the CuPdbcc structure. Both configurational and magnetic phase diagrams were determined. Small amount of nickel magnetize fcc palladium to 0.26 μB from which the magnetic moment rises almost linearly to that of pure Ni. In CuNi, 0.46 x-Ni is needed for the magnetic transition. In CuPd alloy in 0 K, configurational free energy difference between bcc and fcc lattice resulting to phase separation is only about 1.1 kJ/mol-atoms. Low temperature energetics and magnetic phase diagrams have good quantitative agreement with available experimental and theoretical results. Finite temperature properties of the alloys are in good qualitative agreement with experimental results. |
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| Keywords: | E Ab-initio calculations E Monte Carlo simulation E Phase stability Prediction B Magnetic properties B Order/disorder transformation B Bonding |
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