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Title: Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa

Highlights: • A number of thermodynamic properties of rocksalt TcC are investigated for the first time. • The quasi-harmonic Debye model is applied to take into account the thermal effect. • The pressure and temperature up to about 100 GPa and 3000 K, respectively. - Abstract: Debye temperature, thermal expansion coefficient, and heat capacity of ideal stoichiometric TcC in the rocksalt structure have been studied systematically by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of Debye temperature, thermal expansion coefficient, constant-volume heat capacity, and constant-pressure heat capacity on pressure and temperature are successfully predicted. All the thermodynamic properties of TcC with rocksalt phase have been predicted in the entire temperature range from 300 to 3000 K and pressure up to 100 GPa.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4] ; ; ;  [1]
  1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China)
  2. (China)
  3. School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China)
  4. School of Physics and Information Science, Tianshui Normal University, Tianshui 741000 (China)
Publication Date:
OSTI Identifier:
22420739
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 61; 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; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SPECIFIC HEAT; STOICHIOMETRY; TECHNETIUM CARBIDES; TEMPERATURE DEPENDENCE; THERMAL EXPANSION; WAVE PROPAGATION