Journal
JOURNAL OF NUCLEAR MATERIALS
Volume 467, Issue -, Pages 448-456Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2015.09.003
Keywords
Tungsten alloys; Defects; Interstitials; Ion irradiation; Trapping; Radiation-induced segregation
Funding
- Swedish Research Council
- European Research Council via a Marie Curie Career Integration Grant [322237]
- Area of Advance - Materials Science at Chalmers
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The thermodynamic properties of intrinsic and extrinsic (Ti, V, Zr, Nb, Hf, Ta, Re) defects in tungsten have been investigated using density functional theory calculations. The formation energies of substitutional defects are discussed with respect to their thermodynamic solubility limits. Several different interstitial configurations have been identified as local minima on the potential energy surface. In addition to dumbbell configurations with orientations along < 111 > and < 110 >, a lower symmetry configuration is described, which is referred to as a bridge interstitial. This interstitial type is found to be the lowest energy configuration for mixed-interstitials containing Ti, V, and Re, and can be up to 0.2 eV lower in energy than the other configurations. According to the calculations Ti, V and Re also trap self-interstitial atoms, which can be produced in substantial numbers during ion irradiation, affecting the mobility of the latter. (C) 2015 Elsevier B.V. All rights reserved.
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