Mechanical stability and fracture behavior of the WOs sigma phase : effects of composition and lattice-site occupancy
Vesti, Anders LU
; Music, Denis
; Forti, Mariano
; Palumbo, Mauro
; Hammerschmidt, Thomas
and Olsson, Pär A.T.
LU
(2026)
In Computational Materials Science
269.
- Abstract
- Precipitates of the topologically close-packed (TCP) phases can significantly impact a material’s mechanical and fracture properties. This theoretical study uses ab initio modeling to investigate the phase of WOs, focusing on composition-dependent mechanical and fracture-related properties. We find the effect of Os on WOs to be stronger than that of Re in WRe phase, with the WOs phase exhibiting peak hardness at the ideal concentration. This difference is attributed to variations in -orbital filling, causing Os to favor low-coordination sites more strongly than Re. While ductility may improve at high Os contents, brittle fracture of the phase is still predicted. For Os concentrations above 78 at.%, the phase becomes mechanically unstable.... (More)
- Precipitates of the topologically close-packed (TCP) phases can significantly impact a material’s mechanical and fracture properties. This theoretical study uses ab initio modeling to investigate the phase of WOs, focusing on composition-dependent mechanical and fracture-related properties. We find the effect of Os on WOs to be stronger than that of Re in WRe phase, with the WOs phase exhibiting peak hardness at the ideal concentration. This difference is attributed to variations in -orbital filling, causing Os to favor low-coordination sites more strongly than Re. While ductility may improve at high Os contents, brittle fracture of the phase is still predicted. For Os concentrations above 78 at.%, the phase becomes mechanically unstable. These results indicate that subtle changes in -orbital filling between Os and Re significantly affect the stability and mechanical properties of the phase and may apply to similar TCP phases. (Less)
- Abstract (Swedish)
- Precipitates of the topologically close-packed (TCP) phases can significantly impact a material’s mechanical and fracture properties. This theoretical study uses ab initio modeling to investigate the σ phase of WOs, focusing on composition-dependent mechanical and fracture-related properties. We find the effect of Os on WOs σ to be stronger than that of Re in WRe σ phase, with the WOs phase exhibiting peak hardness at the ideal concentration. This difference is attributed to variations in -orbital filling, causing Os to favor low-coordination sites more strongly than Re. While ductility may improve at high Os contents, brittle fracture of the σ phase is still predicted. For Os concentrations above 78 at.%, the phase becomes mechanically... (More)
- Precipitates of the topologically close-packed (TCP) phases can significantly impact a material’s mechanical and fracture properties. This theoretical study uses ab initio modeling to investigate the σ phase of WOs, focusing on composition-dependent mechanical and fracture-related properties. We find the effect of Os on WOs σ to be stronger than that of Re in WRe σ phase, with the WOs phase exhibiting peak hardness at the ideal concentration. This difference is attributed to variations in -orbital filling, causing Os to favor low-coordination sites more strongly than Re. While ductility may improve at high Os contents, brittle fracture of the σ phase is still predicted. For Os concentrations above 78 at.%, the phase becomes mechanically unstable. These results indicate that subtle changes in d-orbital filling between Os and Re significantly affect the stability and mechanical properties of the σ phase and may apply to similar TCP phases. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/95959b19-26a9-4c4d-85b5-120fe984552e
- author
- Vesti, Anders
LU
; Music, Denis
; Forti, Mariano
; Palumbo, Mauro
; Hammerschmidt, Thomas
and Olsson, Pär A.T.
LU
- organization
- publishing date
- 2026-04-07
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Computational Materials Science
- volume
- 269
- article number
- 114699
- pages
- 12 pages
- publisher
- Elsevier
- external identifiers
-
- scopus:105034986515
- ISSN
- 0927-0256
- DOI
- 10.1016/j.commatsci.2026.114699
- language
- English
- LU publication?
- yes
- id
- 95959b19-26a9-4c4d-85b5-120fe984552e
- date added to LUP
- 2026-04-07 21:38:15
- date last changed
- 2026-08-03 09:33:14
@article{95959b19-26a9-4c4d-85b5-120fe984552e,
abstract = {{Precipitates of the topologically close-packed (TCP) phases can significantly impact a material’s mechanical and fracture properties. This theoretical study uses ab initio modeling to investigate the phase of WOs, focusing on composition-dependent mechanical and fracture-related properties. We find the effect of Os on WOs to be stronger than that of Re in WRe phase, with the WOs phase exhibiting peak hardness at the ideal concentration. This difference is attributed to variations in -orbital filling, causing Os to favor low-coordination sites more strongly than Re. While ductility may improve at high Os contents, brittle fracture of the phase is still predicted. For Os concentrations above 78 at.%, the phase becomes mechanically unstable. These results indicate that subtle changes in -orbital filling between Os and Re significantly affect the stability and mechanical properties of the phase and may apply to similar TCP phases.}},
author = {{Vesti, Anders and Music, Denis and Forti, Mariano and Palumbo, Mauro and Hammerschmidt, Thomas and Olsson, Pär A.T.}},
issn = {{0927-0256}},
language = {{eng}},
month = {{04}},
publisher = {{Elsevier}},
series = {{Computational Materials Science}},
title = {{Mechanical stability and fracture behavior of the WOs sigma phase : effects of composition and lattice-site occupancy}},
url = {{https://lup.lub.lu.se/search/files/246788206/1-s2.0-S0927025626002181-main.pdf}},
doi = {{10.1016/j.commatsci.2026.114699}},
volume = {{269}},
year = {{2026}},
}