The influence of short range order on the thermodynamics of Fe-Cr alloys

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  • Giovanni Bonny
  • Paul Erhart
  • Alfredo Caro
  • Roberto Pasianot
  • Lorenzo Malerba
  • Magdalena Caro

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Using atomistic simulations of Fe–Cr alloys and computational thermodynamics techniques, we study the influence of short range order (SRO) on the location of the α–α' miscibility gap. By comparing the random alloy with the short range ordered alloy, we extract the contributions of SRO to the free energy coming from the enthalpy of mixing and from the vibrational and configurational entropies. We conclude that the effects of SRO are significant, doubling the solubility limit of Cr at low temperatures (≈300 K), and that this effect is mainly due to the contribution of SRO to the enthalpy. The result is relevant to the nuclear applications of these alloys where irradiation accelerates α' precipitation.


Original languageEnglish
Pages (from-to)025006-025006
JournalModelling and Simulation in Materials Science and Engineering
Issue number2
Publication statusPublished - 20 Jan 2009


  • Fe-Cr, Computational thermodynamics, Solubility limit, Short range order

ID: 330898