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Title: Structural and mechanical properties of thorium carbide

We have investigated the cohesive energies, equilibrium lattice constants, pressure-volume relationship, phase transition pressure and elastic constant for thorium carbide using an interionic potential theory with modified ionic charge, which includes Coulomb screening effect due to d-electrons. This compound undergoes structural phase transition from NaCl (B{sub 1}) to CsCl (B{sub 2}) structure at high pressure 40 GPa. We have also calculated bulk, Young, and shear moduli, Poisson ratio and anisotropic ratio in NaCl (B{sub 1}) structure and compared them with other experimental and theoretical results which show a good agreement.
Authors:
 [1] ;  [2] ; ; ;  [3]
  1. Department of Physics, C.S.A. Govt. P.G. College, Sehore-466001 (India)
  2. Sagar Institute of Research & Technology, Bhopal-462041 (India)
  3. Department of Physics, Barkatullah University, Bhopal-462026 (India)
Publication Date:
OSTI Identifier:
22490192
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; CESIUM CHLORIDES; COMPARATIVE EVALUATIONS; ELASTICITY; EQUILIBRIUM; LATTICE PARAMETERS; PHASE TRANSFORMATIONS; POISSON RATIO; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SHEAR; SHEAR PROPERTIES; SODIUM CHLORIDES; TENSILE PROPERTIES; THORIUM CARBIDES; YOUNG MODULUS