A first-principles investigation of interstitial defects in dilute tungsten alloys
Artikel i vetenskaplig tidskrift, 2015

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.

1972

Defects

Interstitials

Radiation-induced segregation

p315

metals

displacement field

Nuclear Science & Technology

total-energy calculations

derich.ph

point-defects

v255

Processing

Mining & Mineral

crystals

augmented-wave method

calculations

Trapping

molecular-dynamics simulations

Tungsten alloys

transition

Materials Science

zeitschrift fur physik

ab-initio

basis-set

Ion irradiation

Författare

Leili Gharaee

Chalmers, Teknisk fysik, Material- och ytteori

Paul Erhart

Chalmers, Teknisk fysik, Material- och ytteori

Journal of Nuclear Materials

0022-3115 (ISSN)

Vol. 467 448-456

Ämneskategorier

Subatomär fysik

Metallurgi och metalliska material

DOI

10.1016/j.jnucmat.2015.09.003