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

Giovanni Bonny; Paul Erhart; Alfredo Caro; Roberto Pasianot; Lorenzo Malerba; Magdalena Caro; Enrico Lucon

doi:10.1088/0965-0393/17/2/025006

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

Giovanni Bonny, Paul Erhart, Alfredo Caro, Roberto Pasianot, Lorenzo Malerba, Magdalena Caro, Enrico Lucon

Research output › peer-review

Abstract

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 language	English
Pages (from-to)	025006-025006
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	17
Issue number	2
DOIs	https://doi.org/10.1088/0965-0393/17/2/025006
State	Published - 20 Jan 2009

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Cite this

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title = "The influence of short range order on the thermodynamics of Fe-Cr alloys",

abstract = "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.",

keywords = "Fe-Cr, Computational thermodynamics, Solubility limit, Short range order",

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T1 - The influence of short range order on the thermodynamics of Fe-Cr alloys

AU - Bonny, Giovanni

AU - Erhart, Paul

AU - Caro, Alfredo

AU - Pasianot, Roberto

AU - Malerba, Lorenzo

AU - Caro, Magdalena

A2 - Lucon, Enrico

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AB - 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.

KW - Fe-Cr

KW - Computational thermodynamics

KW - Solubility limit

KW - Short range order

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