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

A. Vesti, D. Music, T. Hammerschmidt, M. Palumbo, P. Olsson

Physical Review Materials, 9, 063602, (2025)

DOI: 10.1103/physrevmaterials.9.063602

Download: BibTEX

The formation of the intermetallic $\sigma$ phase (space group $P4_2/mnm$) 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 $\sigma$ phases. Our study indicates that the $\sigma$ 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 $\sigma$ phase at elevated temperatures. Furthermore, the $\sigma$ 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.

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{"type":"article", "name":"a.vesti20256", "author":"A. Vesti and D. Music and T. Hammerschmidt and M. Palumbo and P. Olsson", "title":"Firstprinciples study of dynamic instability and phase transformation in the WRe and WOs sigma phase", "journal":"Physical Review Materials", "volume":"9", "OPTnumber":"", "OPTmonth":"6", "year":"2025", "OPTpages":"063602", "OPTnote":"", "OPTkey":"intermetallic compounds; phase transformation; sigma phase; dft;", "DOI":"10.1103/physrevmaterials.9.063602"}
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