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JOURNALS // Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki // Archive

Pis'ma v Zh. Èksper. Teoret. Fiz., 2002 Volume 75, Issue 4, Pages 217–219 (Mi jetpl3039)

This article is cited in 26 papers

CONDENSED MATTER

Ab initio calculations of the equation of state and elastic constants of aluminum in the region of negative pressures

G. V. Sin'ko, N. A. Smirnov

Russian Federal Nuclear Center E. I. Zababakhin All-Russian Scientific Research Institute of Technical Physics, Snezhinsk

Abstract: The results of ab initio calculations are presented for the specific energy, pressure, and elastic constants of an aluminum fcc single crystal with subnormal densities at $T=0$. Kinks in the elastic constant vs. density curves are revealed which are caused by the electronic topological transitions. An analysis of the mechanical stability of aluminum fcc crystal at negative pressures suggests that the polymorphic transition to a noncubic structure is possible. A method is suggested for taking into account the thermal nuclear excitation and the influence of zero-point vibrations on the pressure dependence of crystal density.

PACS: 05.70.Ce, 61.50.Ks, 62.20.Dc, 64.30.+t, 71.15.Mb

Received: 15.01.2002


 English version:
Journal of Experimental and Theoretical Physics Letters, 2002, 75:4, 184–186

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