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Title: Structural and mechanical properties of thorium carbide

Abstract

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
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
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); Journal ID: ISSN 0094-243X
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

Citation Formats

Aynyas, Mahendra, Pataiya, Jagdeesh, Arya, B. S., Singh, A., and Sanyal, S. P. Structural and mechanical properties of thorium carbide. United States: N. p., 2015. Web. doi:10.1063/1.4917597.
Aynyas, Mahendra, Pataiya, Jagdeesh, Arya, B. S., Singh, A., & Sanyal, S. P. Structural and mechanical properties of thorium carbide. United States. https://doi.org/10.1063/1.4917597
Aynyas, Mahendra, Pataiya, Jagdeesh, Arya, B. S., Singh, A., and Sanyal, S. P. 2015. "Structural and mechanical properties of thorium carbide". United States. https://doi.org/10.1063/1.4917597.
@article{osti_22490192,
title = {Structural and mechanical properties of thorium carbide},
author = {Aynyas, Mahendra and Pataiya, Jagdeesh and Arya, B. S. and Singh, A. and Sanyal, S. P.},
abstractNote = {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.},
doi = {10.1063/1.4917597},
url = {https://www.osti.gov/biblio/22490192}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1665,
place = {United States},
year = {Wed Jun 24 00:00:00 EDT 2015},
month = {Wed Jun 24 00:00:00 EDT 2015}
}