Melting curves of metals with excited electrons in the quasiharmonic approximation

D. V. Minakov and P. R. Levashov
Phys. Rev. B 92, 224102 – Published 7 December 2015

Abstract

We present melting curves of aluminum, copper, and nickel calculated on the basis of a quasiharmonic approximation. The dependence of a phonon density of states on electron temperature is taken into account for both thermodynamic properties and a mean square displacement of atoms. Linear expansion coefficients are strongly dependent on an approximation of the exchange-correlation functional; the generalized gradient approximation gives better results at normal conditions. Using the Lindemann criterion we obtain good agreement with experimental pressure dependences of the melting temperature for Al and Cu. In the case of Ni we consider a spin polarization effect to reproduce a recent first-principle simulation and shock-wave data. However, our melting curve is located significantly higher than static experimental points. We also consider a thermal excitation of electrons in a crystal and investigate the dependence of the melting temperature on the electronic one at normal and elevated densities. Hardening of the crystal structure for all the metals is obtained in our simulation; this effect might be confirmed experimentally owing to a relatively long lifetime of the two-temperature state.

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  • Received 3 September 2015
  • Revised 28 October 2015

DOI:https://doi.org/10.1103/PhysRevB.92.224102

©2015 American Physical Society

Authors & Affiliations

D. V. Minakov

  • Joint Institute for High Temperatures, Izhorskaya 13 Bldg 2, Moscow 125412, Russia and Moscow Institute of Physics and Technology, 9 Institutskiy per., Dolgoprudny, Moscow Region, 141700, Russia

P. R. Levashov

  • Joint Institute for High Temperatures, Izhorskaya 13 Bldg 2, Moscow 125412, Russia and Tomsk State University, 36 Lenin Prospekt, Tomsk 634050, Russia

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Issue

Vol. 92, Iss. 22 — 1 December 2015

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