Interatomic potentials for alloys: Fitting concentration dependent properties

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Interatomic potentials for alloys: Fitting concentration dependent properties. / Bonny, Giovanni; Pasianot, Roberto C.; Malerba, Lorenzo; Lucon, Enrico (Peer reviewer).

In: Philosophical Magazine, Vol. 89, No. 8, 11.03.2009, p. 711-725.

Research output: Contribution to journalArticle

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Bonny, Giovanni ; Pasianot, Roberto C. ; Malerba, Lorenzo ; Lucon, Enrico. / Interatomic potentials for alloys: Fitting concentration dependent properties. In: Philosophical Magazine. 2009 ; Vol. 89, No. 8. pp. 711-725.

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@article{0d612a90dd874def9c6ee9ce71416a62,
title = "Interatomic potentials for alloys: Fitting concentration dependent properties",
abstract = "A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms is performed, showing their limitations to fit concentration dependent properties of alloys. Two empirical extensions of the former methods, so-called two-band model and concentration dependent model, are analysed in depth, and their heuristic equivalence is shown. An algorithm is proposed for the two-band model, capable of fitting concentration dependent properties of the alloy, such as mixing enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system, deriving two interatomic potentials that closely reproduce Fe-Cr’s complex mixing enthalpy.",
keywords = "interatomic potential, embedded atom method, Finnis–Sinclair, twoband",
author = "Giovanni Bonny and Pasianot, {Roberto C.} and Lorenzo Malerba and Enrico Lucon",
note = "Score = 10",
year = "2009",
month = "3",
day = "11",
doi = "10.1080/14786430902720994",
language = "English",
volume = "89",
pages = "711--725",
journal = "Philosophical Magazine",
issn = "1478-6435",
publisher = "Taylor & Francis (CRC)",
number = "8",

}

RIS - Download

TY - JOUR

T1 - Interatomic potentials for alloys: Fitting concentration dependent properties

AU - Bonny, Giovanni

AU - Pasianot, Roberto C.

AU - Malerba, Lorenzo

A2 - Lucon, Enrico

N1 - Score = 10

PY - 2009/3/11

Y1 - 2009/3/11

N2 - A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms is performed, showing their limitations to fit concentration dependent properties of alloys. Two empirical extensions of the former methods, so-called two-band model and concentration dependent model, are analysed in depth, and their heuristic equivalence is shown. An algorithm is proposed for the two-band model, capable of fitting concentration dependent properties of the alloy, such as mixing enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system, deriving two interatomic potentials that closely reproduce Fe-Cr’s complex mixing enthalpy.

AB - A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms is performed, showing their limitations to fit concentration dependent properties of alloys. Two empirical extensions of the former methods, so-called two-band model and concentration dependent model, are analysed in depth, and their heuristic equivalence is shown. An algorithm is proposed for the two-band model, capable of fitting concentration dependent properties of the alloy, such as mixing enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system, deriving two interatomic potentials that closely reproduce Fe-Cr’s complex mixing enthalpy.

KW - interatomic potential

KW - embedded atom method

KW - Finnis–Sinclair

KW - twoband

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_95799

UR - http://knowledgecentre.sckcen.be/so2/bibref/5737

U2 - 10.1080/14786430902720994

DO - 10.1080/14786430902720994

M3 - Article

VL - 89

SP - 711

EP - 725

JO - Philosophical Magazine

JF - Philosophical Magazine

SN - 1478-6435

IS - 8

ER -

ID: 226126