Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys

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Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys. / Bonny, Giovanni; Pasianot, Roberto C; Malerba, Lorenzo; Castin, Nicolas (Peer reviewer).

In: Philosophical Magazine, Vol. 89, No. 34-36, 01.12.2009, p. 3451-3464.

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Bonny, Giovanni ; Pasianot, Roberto C ; Malerba, Lorenzo ; Castin, Nicolas. / Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys. In: Philosophical Magazine. 2009 ; Vol. 89, No. 34-36. pp. 3451-3464.

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@article{3d293e3159c04e33859d3096fdc1657d,
title = "Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys",
abstract = "In computational materials science, many atomistic methods hinge on an interatomic potential to describe material properties. In alloys, besides a proper description of problem-specific properties, a reasonable reproduction of the experimental phase diagram by the potential is essential. In this framework, two complementary methods were developed to fit interatomic potentials to the thermodynamic properties of an alloy. The first method involves the zero Kelvin phase diagram and makes use of the concept of the configuration polyhedron. The second method involves phase boundaries at finite temperature and is based on the cluster variation method. As an example for both techniques, they are applied to the Fe–Cu, Fe–Ni and Cu–Ni systems. The resulting potentials are compared to those found in the literature and are found to reproduce the experimental phase diagram more consistently than the latter.",
keywords = "interatomic potential, fitting techniques, phase diagrams, thermodynamics, atomistic simulation",
author = "Giovanni Bonny and Pasianot, {Roberto C} and Lorenzo Malerba and Nicolas Castin",
note = "Score = 10",
year = "2009",
month = "12",
day = "1",
doi = "10.1080/14786430903299337",
language = "English",
volume = "89",
pages = "3451--3464",
journal = "Philosophical Magazine",
issn = "1478-6435",
publisher = "Taylor & Francis (CRC)",
number = "34-36",

}

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TY - JOUR

T1 - Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys

AU - Bonny, Giovanni

AU - Pasianot, Roberto C

AU - Malerba, Lorenzo

A2 - Castin, Nicolas

N1 - Score = 10

PY - 2009/12/1

Y1 - 2009/12/1

N2 - In computational materials science, many atomistic methods hinge on an interatomic potential to describe material properties. In alloys, besides a proper description of problem-specific properties, a reasonable reproduction of the experimental phase diagram by the potential is essential. In this framework, two complementary methods were developed to fit interatomic potentials to the thermodynamic properties of an alloy. The first method involves the zero Kelvin phase diagram and makes use of the concept of the configuration polyhedron. The second method involves phase boundaries at finite temperature and is based on the cluster variation method. As an example for both techniques, they are applied to the Fe–Cu, Fe–Ni and Cu–Ni systems. The resulting potentials are compared to those found in the literature and are found to reproduce the experimental phase diagram more consistently than the latter.

AB - In computational materials science, many atomistic methods hinge on an interatomic potential to describe material properties. In alloys, besides a proper description of problem-specific properties, a reasonable reproduction of the experimental phase diagram by the potential is essential. In this framework, two complementary methods were developed to fit interatomic potentials to the thermodynamic properties of an alloy. The first method involves the zero Kelvin phase diagram and makes use of the concept of the configuration polyhedron. The second method involves phase boundaries at finite temperature and is based on the cluster variation method. As an example for both techniques, they are applied to the Fe–Cu, Fe–Ni and Cu–Ni systems. The resulting potentials are compared to those found in the literature and are found to reproduce the experimental phase diagram more consistently than the latter.

KW - interatomic potential

KW - fitting techniques

KW - phase diagrams

KW - thermodynamics

KW - atomistic simulation

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_101434

UR - http://knowledgecentre.sckcen.be/so2/bibref/6278

U2 - 10.1080/14786430903299337

DO - 10.1080/14786430903299337

M3 - Article

VL - 89

SP - 3451

EP - 3464

JO - Philosophical Magazine

JF - Philosophical Magazine

SN - 1478-6435

IS - 34-36

ER -

ID: 175797