Evaluation of aluminum critical point using an ab initio variational approach

Gérald Faussurier, Christophe Blancard, and Pier Luigi Silvestrelli
Phys. Rev. B 79, 134202 – Published 3 April 2009

Abstract

We present a method to evaluate the critical point of aluminum using a variational approach based on the ab initio molecular-dynamics code CPMD. We found that the critical density, temperature, and pressure are equal to 0.44g/cm3, 7963 K, and 0.35 GPa, respectively. At the critical point, the system is rarefied, coupled, and degenerate. The shear-viscosity and the self-diffusion were estimated at the critical point. Using the Kubo-Greenwood formula, we obtained the electrical conductivity, the absorption coefficient, the index of refraction, and the reflectivity at the critical point. We followed Mott’s ideas to study the metal-nonmetal transition related to the critical point. Our method can be useful to investigate phase transition and the critical point of metals.

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  • Received 12 December 2008

DOI:https://doi.org/10.1103/PhysRevB.79.134202

©2009 American Physical Society

Authors & Affiliations

Gérald Faussurier1,*, Christophe Blancard1, and Pier Luigi Silvestrelli2

  • 1CEA, DAM, DIF, F-91297 Arpajon, France
  • 2Dipartimento di Fisica “G. Galilei,” Università di Padova, via Marzolo 8, I-35131 Padova, Italy and DEMOCRITOS National Simulation Center, 34014 Trieste, Italy

  • *Corresponding author; gerald.faussurier@cea.fr

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Issue

Vol. 79, Iss. 13 — 1 April 2009

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