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Vibrational Properties of Vacancy in Na and K Using MEAM Potential

Published online by Cambridge University Press:  03 June 2015

Vandana Gairola  and
P. D. Semalty
Vandana Gairola*
Affiliation:
Department of Physics, H N B Garhwal University Campus, Badshahithaul Tehri Garhwal - 249199, India
P. D. Semalty*
Affiliation:
Department of Physics, H N B Garhwal University Campus, Badshahithaul Tehri Garhwal - 249199, India
*
Corresponding author.Email:[email protected]
Email:[email protected]
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Abstract

The modified embedded atom method (MEAM) with the universal form of embedding function and a modified energy term along with the pair potential has been employed to determine the potentials for alkali metals: Na, K, by fitting to the Cauchy pressure (C12 − C44)/2, shear constants Gν = (C11 − C12 + 3C44)/5 and C44, the cohesive energy and the vacancy formation energy. The obtained potentials are used to calculate the phonon dispersions of these metals. Using these calculated phonons we evaluate the local density of states of neighbours of vacancy using Green’s function method. The local density of states of neighbours of vacancy has been used to calculate mean square displacements of these atoms and formation entropy of vacancy. The calculated mean square displacements of both 1st and 2nd neighbours of vacancy are found to be lower than that of host atom. The calculated phonon dispersions agree well with the experimental phonon dispersion curves and the calculated results of vacancy formation entropy compare well with the other available results.

Keywords

61.72.jd61.72.S63.20DEmbedded atom method (EAM)modified embedded atom method (MEAM)Green’s functionforce-constantsvacancyphonon dispersionlocal density of statesmean square displacementformation entropy
Type
Research Article
Information
Communications in Computational Physics , Volume 15 , Issue 2 , February 2014 , pp. 556 - 568
Copyright
Copyright © Global Science Press Limited 2014

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