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Ab-initio investigation of mechanical and fracture-related properties of W-Re σ and χ precipitates

Vesti, Anders LU orcid ; Hiremath, Praveenkumar LU ; Melin, Solveig LU and Olsson, Pär LU (2023) In Journal of Nuclear Materials 577.
Abstract
Tungsten (W) is a leading candidate for plasma-facing materials in fusion reactors. Recently, experiments have shown that during neutron irradiation, W and its transmutation products, mainly rhenium (Re), will form precipitates of the σ and χ types. This study identifies close-packed planes of the σ - and χ-phases in the W-Re system and uses ab-initio methods to identify mechanical properties such as elastic constants, generalized stacking fault energies (GSFE), and fracture toughness associated with brittle and ductile mechanisms. By utilizing a sublattice model we demonstrate how these properties depend on the Re content. For Re concentrations in the range where the σ - and χ-phases are table, we find a weak dependency on the Re content,... (More)
Tungsten (W) is a leading candidate for plasma-facing materials in fusion reactors. Recently, experiments have shown that during neutron irradiation, W and its transmutation products, mainly rhenium (Re), will form precipitates of the σ and χ types. This study identifies close-packed planes of the σ - and χ-phases in the W-Re system and uses ab-initio methods to identify mechanical properties such as elastic constants, generalized stacking fault energies (GSFE), and fracture toughness associated with brittle and ductile mechanisms. By utilizing a sublattice model we demonstrate how these properties depend on the Re content. For Re concentrations in the range where the σ - and χ-phases are table, we find a weak dependency on the Re content, meaning that the elemental composition has little influence on the mechanical and fracture-related properties. (Less)
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Tungsten, elastic properties, GSFE, Fracture tough, Frank-Kasper phases, DFT
in
Journal of Nuclear Materials
volume
577
article number
154261
pages
13 pages
publisher
Elsevier
external identifiers
  • scopus:85147089895
ISSN
0022-3115
DOI
10.1016/j.jnucmat.2023.154261
language
English
LU publication?
yes
id
177c8474-8803-42a9-b064-701c650e271b
date added to LUP
2023-01-31 09:29:54
date last changed
2024-03-20 23:34:17
@article{177c8474-8803-42a9-b064-701c650e271b,
  abstract     = {{Tungsten (W) is a leading candidate for plasma-facing materials in fusion reactors. Recently, experiments have shown that during neutron irradiation, W and its transmutation products, mainly rhenium (Re), will form precipitates of the σ and χ types. This study identifies close-packed planes of the σ - and χ-phases in the W-Re system and uses ab-initio methods to identify mechanical properties such as elastic constants, generalized stacking fault energies (GSFE), and fracture toughness associated with brittle and ductile mechanisms. By utilizing a sublattice model we demonstrate how these properties depend on the Re content. For Re concentrations in the range where the σ - and χ-phases are table, we find a weak dependency on the Re content, meaning that the elemental composition has little influence on the mechanical and fracture-related properties.}},
  author       = {{Vesti, Anders and Hiremath, Praveenkumar and Melin, Solveig and Olsson, Pär}},
  issn         = {{0022-3115}},
  keywords     = {{Tungsten; elastic properties; GSFE; Fracture tough; Frank-Kasper phases; DFT}},
  language     = {{eng}},
  month        = {{01}},
  publisher    = {{Elsevier}},
  series       = {{Journal of Nuclear Materials}},
  title        = {{Ab-initio investigation of mechanical and fracture-related properties of W-Re σ and χ precipitates}},
  url          = {{http://dx.doi.org/10.1016/j.jnucmat.2023.154261}},
  doi          = {{10.1016/j.jnucmat.2023.154261}},
  volume       = {{577}},
  year         = {{2023}},
}