Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art

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Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art. / Bonny, Giovanni; Pasianot, Roberto; Malerba, Lorenzo; Caro, Alfredo; Olsson, Pär; Lavrentiev, Mikhail; Lucon, Enrico (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 385, No. 2, 31.03.2009, p. 268-277.

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Bonny, Giovanni ; Pasianot, Roberto ; Malerba, Lorenzo ; Caro, Alfredo ; Olsson, Pär ; Lavrentiev, Mikhail ; Lucon, Enrico. / Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art. In: Journal of Nuclear Materials. 2009 ; Vol. 385, No. 2. pp. 268-277.

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@article{3eb10653ce4d4676af7f1b0a64881968,
title = "Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art",
abstract = "In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.",
keywords = "Fe-Cr, Cohesive Model, Thermodynamics",
author = "Giovanni Bonny and Roberto Pasianot and Lorenzo Malerba and Alfredo Caro and P{\"a}r Olsson and Mikhail Lavrentiev and Enrico Lucon",
note = "Score = 10",
year = "2009",
month = "3",
day = "31",
doi = "10.1016/j.jnucmat.2008.12.001",
language = "English",
volume = "385",
pages = "268--277",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "2",

}

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TY - JOUR

T1 - Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art

AU - Bonny, Giovanni

AU - Pasianot, Roberto

AU - Malerba, Lorenzo

AU - Caro, Alfredo

AU - Olsson, Pär

AU - Lavrentiev, Mikhail

A2 - Lucon, Enrico

N1 - Score = 10

PY - 2009/3/31

Y1 - 2009/3/31

N2 - In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.

AB - In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.

KW - Fe-Cr

KW - Cohesive Model

KW - Thermodynamics

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_96765

UR - http://knowledgecentre.sckcen.be/so2/bibref/5738

U2 - 10.1016/j.jnucmat.2008.12.001

DO - 10.1016/j.jnucmat.2008.12.001

M3 - Article

VL - 385

SP - 268

EP - 277

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 2

ER -

ID: 314017