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Title Theoretical Investigations of Lattice Dynamics and Dynamical Elastic Constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 Binary Alloys Using Transition Metal Pseudopotential
Authors Vora, Nupur
Kumar, Priyank
Vyas, S.M.
Bhatt, N.K.
Vyas, P.R.
Gohel, V.B.
ORCID
Keywords pseudopotential
transition metals alloys
binary alloys
elastic constant
Type Article
Date of Issue 2020
URI https://essuir.sumdu.edu.ua/handle/123456789/77371
Publisher Sumy State University
License
Citation Theoretical Investigations of Lattice Dynamics and Dynamical Elastic Constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 Binary Alloys Using Transition Metal Pseudopotential [Текст] / Nupur Vora, Priyank Kumar, S.M. Vyas [et al.] // Журнал нано- та електронної фізики. – 2020. – Т. 12, № 2. – 02021. – DOI: 10.21272/jnep.12(2).02021.
Abstract The experimental and theoretical studies of various properties of transition metals alloys are important in the material science research. Inspired by such fact, in the present communication we have carried out theoretical studies of lattice dynamics and dynamical elastic constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 using transition metal pseudopotential. The form of the pseudopotential used in the present calculation is directly derived from generalized pseudopotential theory (GPT) and no phenomenology was used to construct pseudopotential in real space. The pseudopotential was found to be successful for the study of static, dynamic and transport properties of many transition metals. In absence of any experimental and theoretical studies first time we are presenting theoretical results of phonon dispersion for both the alloys which may be considered as prediction. Due to unavailability of experimental results, presently computed elastic constants are comparable with those studied recently by using Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation. Encouraged by present approach, we would like to extend it further for the remaining binary alloys of transition metals alloys.
Appears in Collections: Журнал нано- та електронної фізики (Journal of nano- and electronic physics)

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