Static and Dynamic Properties of Elemental Liquid Pd: An Orbital Free Molecular Dynamic Study

Authors

  • M. R. Molla Department of mathematics, University of Dhaka, Dhaka-1000, Bangladesh
  • A. Z. Ziauddin Ahmed Department of Theoretical Physics, University of Dhaka, Dhaka-1000, Bangladesh
  • G. M. Bhuiyan Department of Theoretical Physics, University of Dhaka, Dhaka-1000, Bangladesh

DOI:

https://doi.org/10.3126/jnphyssoc.v6i1.30522

Keywords:

DFT, Local Pseudopotential, LDA, OF-AIMD, Static and Dynamic properties

Abstract

We have studied the static and dynamic properties of liquid metal, namely Pd at thermodynamic state T=1853K within the scope of the orbital free ab-initio molecular dynamics (OF-AIMD) simulation technique. In this simulation process, electronic energy is calculated by using the Hohenberg-Kohn version of DFT. Here the electron-ion interaction energy functional is approximated by a local pseudopotential prescribed by Bhuiyan et al. The local density approximation is used to describe the exchange-correlation energy functional. The static structure factor, S(q), pair distribution function, g(r), coordination number, Nc, and isothermal compressibility, κT, are studied which are familiar as static properties. The single particle and collective dynamics namely diffusion coefficient, dynamic structure factor, velocity of sound, shear viscosity etc. are also studied. The results of calculation agree well with experimental as well as other theoretical values.

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Author Biography

M. R. Molla, Department of mathematics, University of Dhaka, Dhaka-1000, Bangladesh

and Department of Theoretical Physics, University of Dhaka, Dhaka-1000, Bangladesh

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Published

2020-08-06

How to Cite

Molla, M. R., Ziauddin Ahmed, A. Z., & Bhuiyan, G. M. (2020). Static and Dynamic Properties of Elemental Liquid Pd: An Orbital Free Molecular Dynamic Study. Journal of Nepal Physical Society, 6(1), 59–67. https://doi.org/10.3126/jnphyssoc.v6i1.30522

Issue

Vol. 6 No. 1 (2020)

Section

Articles

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