This paper is published in Volume-4, Issue-6, 2018
Area
Condensed Matter
Author
Anil Thakur, Mandeep Singh Gandhi
Org/Univ
Government College, Solan, Himachal Pradesh, India
Pub. Date
18 December, 2018
Paper ID
V4I6-1369
Publisher
Keywords
Liquid alloys, First-principle, Pseudopotentials, Binary

Citationsacebook

IEEE
Anil Thakur, Mandeep Singh Gandhi. Molecular dynamics study of Li0.6Pb0.4 binary alloy using first principle, International Journal of Advance Research, Ideas and Innovations in Technology, www.IJARIIT.com.

APA
Anil Thakur, Mandeep Singh Gandhi (2018). Molecular dynamics study of Li0.6Pb0.4 binary alloy using first principle. International Journal of Advance Research, Ideas and Innovations in Technology, 4(6) www.IJARIIT.com.

MLA
Anil Thakur, Mandeep Singh Gandhi. "Molecular dynamics study of Li0.6Pb0.4 binary alloy using first principle." International Journal of Advance Research, Ideas and Innovations in Technology 4.6 (2018). www.IJARIIT.com.

Abstract

In this work dynamics of the of liquid binary, alloy Li0.6Pb0.40 have been studied at the melting temperature by considering the system of alloy as an assembly of effective atoms. Norm conserving pseudopotentials have been calculated using the first principle approach. Caluclations performed for LiPb alloy use standard pseudopotential theory, which is second-order perturbation and includes dielectric screening as well. Velocity Autocorrelation function, Phonnon dispersion, and power spectrum have been calculated. The calculated results are in good agreement with experimental results.