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Title: Stability of the hcp Ruthenium at high pressures from first principles

Abstract

The method of calculation of the elastic constants up to third order from the energy-strain relation under pressure for the hcp crystals is given and described in details. The method is applied to the hcp phase of Ruthenium. Elastic constants, lattice dynamics, and electronic structure are investigated in the pressure interval of 0–600 GPa by means of first principles calculations. The obtained parameters are in very good agreement with available experimental and theoretical data. No preconditions for phase transformation driven by mechanical or dynamical instabilities for hcp Ru were found in the investigated pressure range. The reason of stability at such high pressures is explained in the context of electronic structure peculiarities.

Authors:
; ;  [1];  [2];  [1]
  1. Department of Theoretical Physics and Quantum Technologies, National Research Technological University MISiS, Leninskii pr. 4, Moscow 119049 (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22305938
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; CRYSTALS; ELASTICITY; ELECTRONIC STRUCTURE; HCP LATTICES; INSTABILITY; OXIDES; PHASE TRANSFORMATIONS; PRESSURE RANGE GIGA PA; RARE EARTH COMPOUNDS; RUTHENIUM; STABILITY

Citation Formats

Lugovskoy, A. V., E-mail: andrey.lugovskoy@gmail.com, Belov, M. P., Vekilov, Yu. Kh, Materials Modeling and Development Laboratory, National Research Technological University MISiS, Leninskii pr. 4, Moscow 119049, and Krasilnikov, O. M. Stability of the hcp Ruthenium at high pressures from first principles. United States: N. p., 2014. Web. doi:10.1063/1.4894167.
Lugovskoy, A. V., E-mail: andrey.lugovskoy@gmail.com, Belov, M. P., Vekilov, Yu. Kh, Materials Modeling and Development Laboratory, National Research Technological University MISiS, Leninskii pr. 4, Moscow 119049, & Krasilnikov, O. M. Stability of the hcp Ruthenium at high pressures from first principles. United States. doi:10.1063/1.4894167.
Lugovskoy, A. V., E-mail: andrey.lugovskoy@gmail.com, Belov, M. P., Vekilov, Yu. Kh, Materials Modeling and Development Laboratory, National Research Technological University MISiS, Leninskii pr. 4, Moscow 119049, and Krasilnikov, O. M. Sun . "Stability of the hcp Ruthenium at high pressures from first principles". United States. doi:10.1063/1.4894167.
@article{osti_22305938,
title = {Stability of the hcp Ruthenium at high pressures from first principles},
author = {Lugovskoy, A. V., E-mail: andrey.lugovskoy@gmail.com and Belov, M. P. and Vekilov, Yu. Kh and Materials Modeling and Development Laboratory, National Research Technological University MISiS, Leninskii pr. 4, Moscow 119049 and Krasilnikov, O. M.},
abstractNote = {The method of calculation of the elastic constants up to third order from the energy-strain relation under pressure for the hcp crystals is given and described in details. The method is applied to the hcp phase of Ruthenium. Elastic constants, lattice dynamics, and electronic structure are investigated in the pressure interval of 0–600 GPa by means of first principles calculations. The obtained parameters are in very good agreement with available experimental and theoretical data. No preconditions for phase transformation driven by mechanical or dynamical instabilities for hcp Ru were found in the investigated pressure range. The reason of stability at such high pressures is explained in the context of electronic structure peculiarities.},
doi = {10.1063/1.4894167},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 10,
volume = 116,
place = {United States},
year = {2014},
month = {9}
}