skip to main content

Title: Thermal stability and thermal expansion studies of cubic fluorite-type MgF{sub 2} up to 135 GPa

Highlights: • The thermal expansion of MgF{sub 2} with a fluorite-type structure has been investigated. • The quasi-harmonic Debye model is applied to take into account the thermal effect. • Particular attention is paid to the prediction of thermal expansion for the first time. - Abstract: The thermal expansion of MgF{sub 2} with a fluorite structure has been investigated at high pressures using plane-wave pseudopotential scheme within the local density approximation correction in the frame of density functional theory based on the analysis of thermal stability using classical molecular dynamics simulations up to 6500 K. To investigate the thermodynamic properties like as the P–V–T equation of state and volumetric thermal expansion coefficient α{sub V} of cubic fluorite-type MgF{sub 2} at extended pressure and temperature ranges, we apply the quasi-harmonic Debye model in which the phononic effects are considered. The P–V relationship and α{sub V} dependence of the pressure up to 135 GPa at different temperatures, and the V–T relationship and α{sub V} dependence of the temperature up to the melting temperature 1500 K at different pressures have been obtained.
Authors:
 [1] ; ;  [1] ;  [1] ;  [2] ;  [3] ;  [1]
  1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China)
  2. (China)
  3. School of Physics and Information Science, Tianshui Normal University, Tianshui 741000 (China)
Publication Date:
OSTI Identifier:
22345270
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 52; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; DENSITY FUNCTIONAL METHOD; FLUORITE; MAGNESIUM FLUORIDES; MELTING POINTS; MOLECULAR DYNAMICS METHOD; PHASE TRANSFORMATIONS; SIMULATION; STABILITY; TEMPERATURE RANGE; THERMAL EXPANSION