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Thermodynamic stability of β -phases in Zr-Nb alloys

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  • Additional Information
    • Publication Information:
      American Physical Society (APS), 2023.
    • Publication Date:
      2023
    • Abstract:
      We investigate the contribution of mixing enthalpy, configurational entropy, vibrational entropy, and electronic entropy towards the thermodynamic stability of ß-(Zr,Nb) phases, to explain discrepancies in experimental observation of irradiated Zr-Nb alloys. Mixing enthalpy, configurational entropy, and electronic free energy alone are insufficient to explain the relative stability of these phases. This emphasises the need for accurate determination of the vibrational free energy contributions, which we calculated using ab initio molecular dynamics. Including vibrational free energy contributions predicts ß-Zr decomposition in to HCP-Zr and ß-Nb at temperatures below ~880 K, in line with experimental observations. The relative energy difference between ß-Zr decomposition between 600 and 1200 K is small (
    • File Description:
      application/pdf
    • ISSN:
      2475-9953
    • Accession Number:
      10.1103/physrevmaterials.7.113607
    • Rights:
      APS Licenses for Journal Article Re-use
      CC BY NC ND
    • Accession Number:
      edsair.doi.dedup.....8f8467effd4f46710ae4474bacf3a197