The Theoretical Study of High Pressure Equation of State and Relative Volume Thermal Expansion of fcc Transition Metals Ni, Pd and Pt Using Mean Field Potential Approach

Abstract:

In the theoretical study of thermophysical properties of materials at high temperature and pressure anharmonic effects are important. In this regard, in the present communication, anharmonic effects are taken into account by coupling recently proposed mean field potential (MFP) in conjunction with local pseudopotential for fcc transition metals Ni, Pd and Pt. Using present approach, we have computed volume variation of binding energy at 0K, vibrational free energy of lattice ions (F_ion), Helmholtz free energy and relative volume thermal expansion up to melting temperature of Ni, Pd and Pt. Further, applicability of present coupling scheme has been tested by investigating equation of state (EOS) at 300K which explains the microscopic internal structure of material. Our results are in good agreement with experimental and other theoretical findings which demonstrate the capability of present coupling scheme of MFP with local pseudopotential alongwith its computational simplicity.

• Periodical: Advanced Materials Research (Volume 1141)
• Pages: 107-110
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1141.107
• Online since: August 2016
• Authors: Priyank Kumar*, Nisarg K. Bhatt, P.R. Vyas, V.B. Gohel
• Keywords: Mean Field Potential, Pseudopotential, Transition Metal

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