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Rev. Materials"],"accepted":{"date-parts":[[2025,5,23]]},"abstract":"<jats:p>\n                    The formation of the intermetallic\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:mi>\u03c3<\/a:mi>\n                    <\/a:math>\n                    phase (space group\n                    <b:math xmlns:b=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <b:mrow>\n                        <b:mi>P<\/b:mi>\n                        <b:msub>\n                          <b:mn>4<\/b:mn>\n                          <b:mn>2<\/b:mn>\n                        <\/b:msub>\n                        <b:mo>\/<\/b:mo>\n                        <b:mi>m<\/b:mi>\n                        <b:mi>n<\/b:mi>\n                        <b:mi>m<\/b:mi>\n                      <\/b:mrow>\n                    <\/b:math>\n                    ) 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\n                    <c:math xmlns:c=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <c:mi>\u03c3<\/c:mi>\n                    <\/c:math>\n                    phases. Our study indicates that the\n                    <d:math xmlns:d=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <d:mi>\u03c3<\/d:mi>\n                    <\/d:math>\n                    phase becomes thermodynamically stable at its ideal composition for temperatures above 1050\u00a0K and 130\u00a0K 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\n                    <e:math xmlns:e=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <e:mi>\u03c3<\/e:mi>\n                    <\/e:math>\n                    phase at elevated temperatures. Furthermore, the\n                    <f:math xmlns:f=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <f:mi>\u03c3<\/f:mi>\n                    <\/f:math>\n                    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.\n                  <\/jats:p>","DOI":"10.1103\/physrevmaterials.9.063602","type":"journal-article","created":{"date-parts":[[2025,6,5]],"date-time":"2025-06-05T10:26:07Z","timestamp":1749119167000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["First-principles study of dynamic instability and phase transformation in the WRe and WOs sigma phase"],"prefix":"10.1103","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7953-4483","authenticated-orcid":true,"given":"Anders","family":"Vesti","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/012a77v79","id-type":"ROR","asserted-by":"publisher"}],"name":"Lund University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2303-3676","authenticated-orcid":true,"given":"Denis","family":"Music","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05wp7an13","id-type":"ROR","asserted-by":"publisher"}],"name":"Malm\u00f6 University"},{"id":[{"id":"https:\/\/ror.org\/05wp7an13","id-type":"ROR","asserted-by":"publisher"}],"name":"Malm\u00f6 University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2270-4469","authenticated-orcid":true,"given":"Thomas","family":"Hammerschmidt","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/04tsk2644","id-type":"ROR","asserted-by":"publisher"}],"name":"Ruhr-Universit\u00e4t Bochum"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0689-0839","authenticated-orcid":true,"given":"Mauro","family":"Palumbo","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/048tbm396","id-type":"ROR","asserted-by":"publisher"}],"name":"University of Turin"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7606-1673","authenticated-orcid":true,"given":"P\u00e4r A. 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