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Vibrational properties of vacancy in bcc transition metals using embedded atom method potentials

Content Provider	Springer Nature Link
Author	GAIROLA, VANDANA SEMALTY, P D RAM, P N
Copyright Year	2013
Abstract	The embedded atom method (EAM) potentials, with the universal form of the embedding function along with the Morse form of pair potential, have been employed to determine the potential parameters for three bcc transition metals: Fe, Mo, and W, by fitting to Cauchy pressure (C $_{12}$ − C $_{44}$)/2, shear constants $G_\mathrm{v} =({C_{11} -C_{12} +3C_{44}})/5$ and C $_{44}$, cohesive energy and the vacancy formation energy. The obtained potential parameters are used to calculate the phonon dispersion spectra of these metals. Large discrepancies are found between the calculated results of phonon dispersion using the EAM and the experimental phonon dispersion results. Therefore, to overcome this inadequacy of the EAM model, we employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy. The phonon dispersions calculated using potential parameters obtained from the MEAM show good agreement with experimental results compared to those obtained from the EAM. Using the calculated phonons, we evaluate the local density of states of the neighbours of vacancy using the Green’s function method. The local frequency spectrum of first neighbours of vacancy in Mo shows an increase at higher frequencies and a shift towards the lower frequencies whereas in Fe and W, the frequency spectrum shows a small decrease towards higher frequency and small shift towards lower frequency. For the second neighbours of vacancy in all the three metals, the local frequency spectrum is not much different from that of the host atom. The local density of states of the neighbours of the vacancy has been used to calculate the mean square displacements and the formation entropy of vacancy. The calculated mean square displacements of the first neighbours of vacancy are found to be higher than that of the host atom, whereas it is lower for the second neighbours. The calculated results of the formation entropy of the vacancy compared well with other available results.
Starting Page	1041
Ending Page	1054
Page Count	14
File Format	PDF
ISSN	03044289
Journal	Pramana
Volume Number	80
Issue Number	6
e-ISSN	09737111
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-05-18
Publisher Place	India
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Embedded atom method modified embedded atom method Green’s function force constants vacancy phonon dispersion local density of states mean square displacement formation entropy Physics Astronomy, Observations and Techniques Astrophysics and Astroparticles
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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