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• W2890785940 abstract "Metal Hydride systems are an important research topic in material science because of their many practical, industrial, and scientific applications. Therefore, the development of reliable and efficient interatomic potentials for metal hydrides systems, to be utilised in molecular simulations, can be of great value in accelerating the research in this field. In this paper, a fully analytical interatomic Embedded Atom Potential (EAM) for the Pd-H system has been developed, that can be easily extended to ternary Palladium-based hydride systems. The new potential has fewer fitting parameters than previously developed EAM Pd-H potentials and can better predict the cohesive energy, lattice constant, bulk modulus, elastic constants, and the stable alloy crystal structures during molecular dynamics (MD) simulations for various hydrogen concentrations. The EAM potential also predicts the miscibility gap, the separation of a Pd-H system to dilute (α) and concentrated (β) phases." @default.
• W2890785940 created "2018-09-27" @default.
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• W2890785940 date "2018-09-17" @default.
• W2890785940 modified "2023-09-27" @default.
• W2890785940 title "A simple embedded atom potential for Pd-H alloys" @default.
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• W2890785940 doi "https://doi.org/10.1080/08927022.2018.1508840" @default.
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