Theoretical Investigations of Lattice Dynamics and Dynamical Elastic Constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 Binary Alloys Using Transition Metal Pseudopotential

Authors Nupur Vora1, Priyank Kumar2 , S.M. Vyas1, N.K. Bhatt3 , P.R. Vyas1 , V.B. Gohel1

1Department of Physics, School of Science, Gujarat University, Ahmedabad 380009 Gujarat, India

2Department of Science & Humanities, Government Polytechnic, Dahod 389151 Gujarat, India

3Department of Physics, M.K. Bhavnagar University, Bhavnagar 364001 Gujarat, India

Issue Volume 12, Year 2020, Number 2
Dates Received 15 February 2020; revised manuscript received 15 April 2020; published online 25 April 2020
Citation Nupur Vora, Priyank Kumar, et al., J. Nano- Electron. Phys. 12 No 2, 02021 (2020)
PACS Number(s) 61.43.Dq, 83.10.Rs, 34.20.Cf
Keywords Pseudopotential (15) , Transition metals alloys, Binary alloys, Elastic constant (5) .

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.

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