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First-principles study of dynamic instability and phase transformation in the WRe and WOs sigma phase

Vesti, Anders LU orcid ; Music, Denis ; Hammerschmidt, Thomas ; Palumbo, Mauro and Olsson, Pär T. A. LU (2025) In Physical Review Materials 9(6).
Abstract
The formation of the intermetallic phase (space group ⁢42/⁢⁢) has a detrimental effect on the ductility of transition-metal alloys. This theoretical study uses first-principles calculations to investigate the stability and thermodynamic properties of the WRe and WOs phases. Our study indicates that the phase becomes thermodynamically stable at its ideal composition for temperatures above 1050 K and 130 K for the WRe and WOs phases, respectively. We find that models that neglect the phonon contribution to the free energy may underestimate the amount of disorder in the phase at elevated temperatures. Furthermore, the phase becomes dynamically unstable for Re concentrations above 73 at.% Re and 53 at.% Os. For the WOs phase, the dynamic... (More)
The formation of the intermetallic phase (space group ⁢42/⁢⁢) has a detrimental effect on the ductility of transition-metal alloys. This theoretical study uses first-principles calculations to investigate the stability and thermodynamic properties of the WRe and WOs phases. Our study indicates that the phase becomes thermodynamically stable at its ideal composition for temperatures above 1050 K and 130 K for the WRe and WOs phases, respectively. We find that models that neglect the phonon contribution to the free energy may underestimate the amount of disorder in the phase at elevated temperatures. Furthermore, the phase becomes dynamically unstable for Re concentrations above 73 at.% Re and 53 at.% Os. For the WOs phase, the dynamic stability is sensitive to the lattice site occupation, and vibrations of the Os atoms are linked to the transformation into a dynamically stable orthorhombic phase. (Less)
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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Tungsten, Rhenium, Osmium, DFT, Phase stability, Dynamic stability
in
Physical Review Materials
volume
9
issue
6
article number
063602
pages
13 pages
publisher
American Physical Society
external identifiers
  • scopus:105007432051
ISSN
2475-9953
DOI
10.1103/PhysRevMaterials.9.063602
language
English
LU publication?
yes
id
830fbaa9-8f87-4c1c-873d-86f4abc756a1
date added to LUP
2025-06-12 14:00:56
date last changed
2025-06-17 10:01:21
@article{830fbaa9-8f87-4c1c-873d-86f4abc756a1,
  abstract     = {{The formation of the intermetallic  phase (space group ⁢42/⁢⁢) has a detrimental effect on the ductility of transition-metal alloys. This theoretical study uses first-principles calculations to investigate the stability and thermodynamic properties of the WRe and WOs  phases. Our study indicates that the  phase becomes thermodynamically stable at its ideal composition for temperatures above 1050 K and 130 K for the WRe and WOs phases, respectively. We find that models that neglect the phonon contribution to the free energy may underestimate the amount of disorder in the  phase at elevated temperatures. Furthermore, the  phase becomes dynamically unstable for Re concentrations above 73 at.% Re and 53 at.% Os. For the WOs phase, the dynamic stability is sensitive to the lattice site occupation, and vibrations of the Os atoms are linked to the transformation into a dynamically stable orthorhombic phase.}},
  author       = {{Vesti, Anders and Music, Denis and Hammerschmidt, Thomas and Palumbo, Mauro and Olsson, Pär T. A.}},
  issn         = {{2475-9953}},
  keywords     = {{Tungsten; Rhenium; Osmium; DFT; Phase stability; Dynamic stability}},
  language     = {{eng}},
  month        = {{06}},
  number       = {{6}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review Materials}},
  title        = {{First-principles study of dynamic instability and phase transformation in the WRe and WOs sigma phase}},
  url          = {{http://dx.doi.org/10.1103/PhysRevMaterials.9.063602}},
  doi          = {{10.1103/PhysRevMaterials.9.063602}},
  volume       = {{9}},
  year         = {{2025}},
}