Interatomic potentials consistent with thermodynamics

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

Standard

Interatomic potentials consistent with thermodynamics. / Bonny, Giovanni; Pasianot, Roberto C.; Olsson, Pär; Malerba, Lorenzo; Terentyev, Dmitry (Peer reviewer).

Structural Materials for Innovative Nuclear Systems. Paris, France, 2008. p. 467-473 (Nuclear Science).

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

Harvard

Bonny, G, Pasianot, RC, Olsson, P, Malerba, L & Terentyev, D 2008, Interatomic potentials consistent with thermodynamics. in Structural Materials for Innovative Nuclear Systems. Nuclear Science, Paris, France, pp. 467-473, Workshop on Structural Materials for Innovative Nuclear Systems, Karlsruhe, Germany, 2007-06-04.

APA

Bonny, G., Pasianot, R. C., Olsson, P., Malerba, L., & Terentyev, D. (2008). Interatomic potentials consistent with thermodynamics. In Structural Materials for Innovative Nuclear Systems (pp. 467-473). (Nuclear Science). Paris, France.

Vancouver

Bonny G, Pasianot RC, Olsson P, Malerba L, Terentyev D. Interatomic potentials consistent with thermodynamics. In Structural Materials for Innovative Nuclear Systems. Paris, France. 2008. p. 467-473. (Nuclear Science).

Author

Bonny, Giovanni ; Pasianot, Roberto C. ; Olsson, Pär ; Malerba, Lorenzo ; Terentyev, Dmitry. / Interatomic potentials consistent with thermodynamics. Structural Materials for Innovative Nuclear Systems. Paris, France, 2008. pp. 467-473 (Nuclear Science).

Bibtex - Download

@inproceedings{f10c0ca437204e7bb3407d9bff50bf48,
title = "Interatomic potentials consistent with thermodynamics",
abstract = "A desirable property of interatomic potentials for atomistic simulations of microstructure evolution under irradiation is consistency with the experimental phase diagram. A methodology to fit semi-empirical potentials with this goal in mind, developed by the authors, is reviewed and discussed. The methodology is based on the coupling of the Cluster Variation Method technique, using the correlation function formalism to express energy and entropy, to other, more standard requirements. The method has been succesfully applied to the construction of an embedded-atom method (EAM) many-body potential for the FeCu system, a prototype alloy for the understanding of reactor pressure vessel steels embrittlement under irradiation. Efforts to apply a similar methodology to more challenging systems (FeCr, FeNi) required the adoption of more flexible fitting techniques, which are here discussed.",
keywords = "Interatomic potentials, phase diagrams, radiation effects",
author = "Giovanni Bonny and Pasianot, {Roberto C.} and P{\"a}r Olsson and Lorenzo Malerba and Dmitry Terentyev",
note = "Score = 1",
year = "2008",
month = "6",
language = "English",
isbn = "978-92-64-04806-5",
series = "Nuclear Science",
pages = "467--473",
booktitle = "Structural Materials for Innovative Nuclear Systems",

}

RIS - Download

TY - GEN

T1 - Interatomic potentials consistent with thermodynamics

AU - Bonny, Giovanni

AU - Pasianot, Roberto C.

AU - Olsson, Pär

AU - Malerba, Lorenzo

A2 - Terentyev, Dmitry

N1 - Score = 1

PY - 2008/6

Y1 - 2008/6

N2 - A desirable property of interatomic potentials for atomistic simulations of microstructure evolution under irradiation is consistency with the experimental phase diagram. A methodology to fit semi-empirical potentials with this goal in mind, developed by the authors, is reviewed and discussed. The methodology is based on the coupling of the Cluster Variation Method technique, using the correlation function formalism to express energy and entropy, to other, more standard requirements. The method has been succesfully applied to the construction of an embedded-atom method (EAM) many-body potential for the FeCu system, a prototype alloy for the understanding of reactor pressure vessel steels embrittlement under irradiation. Efforts to apply a similar methodology to more challenging systems (FeCr, FeNi) required the adoption of more flexible fitting techniques, which are here discussed.

AB - A desirable property of interatomic potentials for atomistic simulations of microstructure evolution under irradiation is consistency with the experimental phase diagram. A methodology to fit semi-empirical potentials with this goal in mind, developed by the authors, is reviewed and discussed. The methodology is based on the coupling of the Cluster Variation Method technique, using the correlation function formalism to express energy and entropy, to other, more standard requirements. The method has been succesfully applied to the construction of an embedded-atom method (EAM) many-body potential for the FeCu system, a prototype alloy for the understanding of reactor pressure vessel steels embrittlement under irradiation. Efforts to apply a similar methodology to more challenging systems (FeCr, FeNi) required the adoption of more flexible fitting techniques, which are here discussed.

KW - Interatomic potentials

KW - phase diagrams

KW - radiation effects

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_90327

UR - http://knowledgecentre.sckcen.be/so2/bibref/5068

M3 - In-proceedings paper

SN - 978-92-64-04806-5

T3 - Nuclear Science

SP - 467

EP - 473

BT - Structural Materials for Innovative Nuclear Systems

CY - Paris, France

ER -

ID: 67593