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Numerical Study on Properties of Metals and Expansion of Metal Hydrides  

Jung, Y.G. (School of Mechanical Engineering, Kumoh National University of Technology)
Park, K.S. (Dept. of MechMechanical Engineering and materials science)
Publication Information
Transactions of the Korean hydrogen and new energy society / v.15, no.4, 2004 , pp. 257-265 More about this Journal
Abstract
Numerical analysis, as EAM(Embedded Atom Method), in the atomic level is necessary to analyze the relation between the hydrogen and hydrogen absorption metals. EAM established on density functional theory was developed as a new means for calculating various properties and phenomena of realistic metal systems. In this study, we had constructed the EAM program from constitutive formulae and parameters of the hydrogen, nickel and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing. In result, not only the ground state properties of metals but also lattice constants and the volume expansion ratio of metal hydrides show good agreement with Daw's data and experiment data.
Keywords
Embedded Atom Method(EAM); Density Functional theory; Periodic Boundary Condition; Nickel(Ni); Palladium(Pd); Embedding Energy; Pair Interaction; Electron Density; Energy Minimization Method; Lattice constant,Hydrogen; Hydrogen absorption metal; Hydride;
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