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Title: The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78‚ÄČeV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand the behavior of helium in ZrC matrix.
Authors:
; ;  [1]
  1. Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)
Publication Date:
OSTI Identifier:
22402946
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 16; 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; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACTIVATION ENERGY; CARBON; CARRIER MOBILITY; DIFFUSION; DISTURBANCES; EV RANGE; HELIUM; INTERSTITIALS; MATRIX MATERIALS; PHONONS; TEMPERATURE DEPENDENCE; VACANCIES; ZIRCONIUM; ZIRCONIUM CARBIDES