Mechanical Engineering Commons^™

Improved Embedded Atom Method Potentials For Metal Hydride Systems, Robert Fuller

Theses, Dissertations and Capstones

Metal hydride systems are an important research topic in materials 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 molecular simulations, can be of great value in accelerating the research in this field. In this research, fully analytical interatomic Embedded Atom Method (EAM) potentials are developed for the PdAgH system. Ab initio simulations were performed to obtain the properties of selected PdAgH structures for fitting. The potentials are fit utilizing the central atom method without employing time-consuming molecular dynamics simulations in the …