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2017

Theses, Dissertations and Capstones

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Full-Text Articles in Mechanical Engineering

A Simple Embedded Atom Potential For Palladium-Hydride, Yang Zhang Jan 2017

A Simple Embedded Atom Potential For Palladium-Hydride, Yang Zhang

Theses, Dissertations and Capstones

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 utilized in atomistic modeling, can be of great value in accelerating the research in this field. The embedded-atom method (EAM), based on the density functional theory (DFT), has the advantage of being both computationally efficient and being well suited for modeling metal hydride systems. In this work, the author has developed an efficient EAM potential for the palladium hydride (Pd-H) alloy system. Contrary to previously ...