The impact of short range order on Fe-Cr thermodynamics

Research output: Contribution to report/book/conference proceedings › In-proceedings paper

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

Tackling Materials Complexities via Computational Science. Vol. 1 Tallahassee, FL, United States, 2008. p. 379-382.

Research output: Contribution to report/book/conference proceedings › In-proceedings paper

Harvard

Bonny, G, Erhart, P, Caro, A, Pasianot, R, Malerba, L, Serrano de Caro, M & Lucon, E 2008, The impact of short range order on Fe-Cr thermodynamics. in Tackling Materials Complexities via Computational Science. vol. 1, Tallahassee, FL, United States, pp. 379-382, Fourth International Conference on Multiscale Materials Modeling, Tallahassee, Florida, United States, 2008-10-27.

APA

Bonny, G., Erhart, P., Caro, A., Pasianot, R., Malerba, L., Serrano de Caro, M., & Lucon, E. (2008). The impact of short range order on Fe-Cr thermodynamics. In Tackling Materials Complexities via Computational Science (Vol. 1, pp. 379-382). Tallahassee, FL, United States.

Vancouver

Bonny G, Erhart P, Caro A, Pasianot R, Malerba L, Serrano de Caro M et al. The impact of short range order on Fe-Cr thermodynamics. In Tackling Materials Complexities via Computational Science. Vol. 1. Tallahassee, FL, United States. 2008. p. 379-382

Author

Bonny, Giovanni ; Erhart, Paul ; Caro, Alfredo ; Pasianot, Roberto ; Malerba, Lorenzo ; Serrano de Caro, Magdalena ; Lucon, Enrico. / The impact of short range order on Fe-Cr thermodynamics. Tackling Materials Complexities via Computational Science. Vol. 1 Tallahassee, FL, United States, 2008. pp. 379-382

Bibtex - Download

@inproceedings{088a15fc20884c96b92205b0da407cac,
title = "The impact of short range order on Fe-Cr thermodynamics",
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 to 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. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. 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.",
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 {Serrano de Caro}, Magdalena and Enrico Lucon",
note = "Score = 1",
year = "2008",
month = "10",
day = "27",
language = "English",
isbn = "978-0-615-24781-6",
volume = "1",
pages = "379--382",
booktitle = "Tackling Materials Complexities via Computational Science",

}

RIS - Download

TY - GEN

T1 - The impact of short range order on Fe-Cr thermodynamics

AU - Bonny, Giovanni

AU - Erhart, Paul

AU - Caro, Alfredo

AU - Pasianot, Roberto

AU - Malerba, Lorenzo

AU - Serrano de Caro, Magdalena

A2 - Lucon, Enrico

N1 - Score = 1

PY - 2008/10/27

Y1 - 2008/10/27

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 to 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. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. 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.

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 to 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. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. 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.

KW - Fe-Cr

KW - Computational thermodynamics

KW - Solubility limit

KW - Short range order

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_92008

UR - http://knowledgecentre.sckcen.be/so2/bibref/5227

M3 - In-proceedings paper

SN - 978-0-615-24781-6

VL - 1

SP - 379

EP - 382

BT - Tackling Materials Complexities via Computational Science

CY - Tallahassee, FL, United States

ER -

ID: 179211