Impact of lattice vibrations on equation of state of the hardest boron phase

E. I. Isaev, S. I. Simak, A. S. Mikhaylushkin, Yu. Kh. Vekilov, E. Yu. Zarechnaya, L. Dubrovinsky, N. Dubrovinskaia, M. Merlini, M. Hanfland, and I. A. Abrikosov
Phys. Rev. B 83, 132106 – Published 21 April 2011

Abstract

An accurate equation of state (EOS) is determined for the high-pressure orthorhombic phase of boron, B28, experimentally as well as from ab initio calculations. The unique feature of our experiment is that it is carried out on the single crystal of B28. In theory, we take into consideration the lattice vibrations, often neglected in first-principles simulations. We show that the phonon contribution has a profound effect on the EOS of B28, giving rise to anomalously low values of the pressure derivative of the bulk modulus and greatly improving the agreement between theory and experiment.

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  • Received 22 December 2010

DOI:https://doi.org/10.1103/PhysRevB.83.132106

©2011 American Physical Society

Authors & Affiliations

E. I. Isaev1,2, S. I. Simak1, A. S. Mikhaylushkin1, Yu. Kh. Vekilov2, E. Yu. Zarechnaya3, L. Dubrovinsky4, N. Dubrovinskaia5, M. Merlini6, M. Hanfland7, and I. A. Abrikosov1

  • 1Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-531 83 Linkoping, Sweden
  • 2Theoretical Physics Department, Moscow State Institute of Steel and Alloys, Moscow, Russia
  • 3Leyman Laboratory of Physics, Harvard University, Cambridge, Massachusetts 02138, USA
  • 4Bayerisches Geoinstitut, Universität Bayreuth, D-95440 Bayreuth, Germany
  • 5Mineralphysik, Institut für Geowissenschaften, Universität Heidelberg, D-69120 Heidelberg, Germany
  • 6Dipartimento di Scienze della Terra, Universita degli Studi di Milano Via Botticelli 23, I-20133 Milano, Italy
  • 7ESRF, Boîte Postale 220, F-38043 Grenoble, France

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Issue

Vol. 83, Iss. 13 — 1 April 2011

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