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

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The influence of short range order on the thermodynamics of Fe-Cr alloys. / Bonny, Giovanni; Erhart, Paul; Caro, Alfredo; Pasianot, Roberto; Malerba, Lorenzo; Caro, Magdalena; Lucon, Enrico (Peer reviewer).

In: Modelling and Simulation in Materials Science and Engineering, Vol. 17, No. 2, 20.01.2009, p. 025006-025006.

Research output: Contribution to journalArticle

Harvard

Bonny, G, Erhart, P, Caro, A, Pasianot, R, Malerba, L, Caro, M & Lucon, E 2009, 'The influence of short range order on the thermodynamics of Fe-Cr alloys', Modelling and Simulation in Materials Science and Engineering, vol. 17, no. 2, pp. 025006-025006. https://doi.org/10.1088/0965-0393/17/2/025006

APA

Bonny, G., Erhart, P., Caro, A., Pasianot, R., Malerba, L., Caro, M., & Lucon, E. (2009). The influence of short range order on the thermodynamics of Fe-Cr alloys. Modelling and Simulation in Materials Science and Engineering, 17(2), 025006-025006. https://doi.org/10.1088/0965-0393/17/2/025006

Vancouver

Bonny G, Erhart P, Caro A, Pasianot R, Malerba L, Caro M et al. The influence of short range order on the thermodynamics of Fe-Cr alloys. Modelling and Simulation in Materials Science and Engineering. 2009 Jan 20;17(2):025006-025006. https://doi.org/10.1088/0965-0393/17/2/025006

Author

Bonny, Giovanni ; Erhart, Paul ; Caro, Alfredo ; Pasianot, Roberto ; Malerba, Lorenzo ; Caro, Magdalena ; Lucon, Enrico. / The influence of short range order on the thermodynamics of Fe-Cr alloys. In: Modelling and Simulation in Materials Science and Engineering. 2009 ; Vol. 17, No. 2. pp. 025006-025006.

Bibtex - Download

@article{155e2d34001f4210913f2a4d486b5ec9,
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",
author = "Giovanni Bonny and Paul Erhart and Alfredo Caro and Roberto Pasianot and Lorenzo Malerba and Magdalena Caro and Enrico Lucon",
note = "Score = 10",
year = "2009",
month = "1",
day = "20",
doi = "10.1088/0965-0393/17/2/025006",
language = "English",
volume = "17",
pages = "025006--025006",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP - IOP Publishing",
number = "2",

}

RIS - Download

TY - JOUR

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

N1 - Score = 10

PY - 2009/1/20

Y1 - 2009/1/20

N2 - 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.

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

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_94002

UR - http://knowledgecentre.sckcen.be/so2/bibref/5470

U2 - 10.1088/0965-0393/17/2/025006

DO - 10.1088/0965-0393/17/2/025006

M3 - Article

VL - 17

SP - 25006

EP - 25006

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 2

ER -

ID: 330898