The First Principle Approach in Estimating Bulk Modulus Based on Explicit Expression of Canonical Partition Function

  • H. Mangelli University of Neyshabur
  • M. Vafaeei University of Neyshabur
  • N. Mansoori Oghaz Farhangian University
  • B. Haghighi University of Neyshabur
Keywords: Bulk Modulus, Canonical Partition Function, Density, Gruneisen Parameter, Statistical Mechanics

Abstract

The bulk modulus is one of the most important characteristic features of solids. Accordingly, we have developed a statistical-mechanical treatment based on an equation which enables us to calculate the bulk modulus for solids with the minimum manifold of input data. In our model, a conjunction between Gruneisen parameter and canonical partition function has been established. We have found out that the volume dependency of Gruneisen parameter is critical in estimating bulk modulus. The result for hexagonal closed- packed (hcp) iron is very good and commensurate with the best measurements. This framework can be extended to the other elemental solids or a variety of compounds.

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Published
2020-03-28
How to Cite
Mangelli, H., Vafaeei, M., Mansoori Oghaz, N., & Haghighi, B. (2020). The First Principle Approach in Estimating Bulk Modulus Based on Explicit Expression of Canonical Partition Function. Physics and Chemistry of Solid State, 21(1), 61-67. https://doi.org/10.15330/pcss.21.1.61-67
Section
Scientific articles