Benchmarking FeCr empirical potentials against density functional theory data

Research output: Contribution to journal › Article

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Benchmarking FeCr empirical potentials against density functional theory data. / Klaver, Peter; Bonny, Giovanni; Olsson, Pär; Terentyev, Dmitry; Malerba, Lorenzo (Peer reviewer).

In: Modelling and Simulation in Materials Science and Engineering, Vol. 18, No. 7, 24.08.2010, p. 075004-075004.

Research output: Contribution to journal › Article

Harvard

Klaver, P, Bonny, G, Olsson, P, Terentyev, D & Malerba, L 2010, 'Benchmarking FeCr empirical potentials against density functional theory data', Modelling and Simulation in Materials Science and Engineering, vol. 18, no. 7, pp. 075004-075004. https://doi.org/10.1088/0965-0393/18/7/075004

APA

Klaver, P., Bonny, G., Olsson, P., Terentyev, D., & Malerba, L. (2010). Benchmarking FeCr empirical potentials against density functional theory data. Modelling and Simulation in Materials Science and Engineering, 18(7), 075004-075004. https://doi.org/10.1088/0965-0393/18/7/075004

Vancouver

Klaver P, Bonny G, Olsson P, Terentyev D, Malerba L. Benchmarking FeCr empirical potentials against density functional theory data. Modelling and Simulation in Materials Science and Engineering. 2010 Aug 24;18(7):075004-075004. https://doi.org/10.1088/0965-0393/18/7/075004

Author

Klaver, Peter ; Bonny, Giovanni ; Olsson, Pär ; Terentyev, Dmitry ; Malerba, Lorenzo. / Benchmarking FeCr empirical potentials against density functional theory data. In: Modelling and Simulation in Materials Science and Engineering. 2010 ; Vol. 18, No. 7. pp. 075004-075004.

Bibtex - Download

@article{3862ce6239f54c589caafdf16839b3ca,
title = "Benchmarking FeCr empirical potentials against density functional theory data",
abstract = "Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling.",
keywords = "Atomistic Simulation, Interatomic Potential, Density Functional Theory, FeCr Alloy",
author = "Peter Klaver and Giovanni Bonny and P{\"a}r Olsson and Dmitry Terentyev and Lorenzo Malerba",
note = "Score = 10",
year = "2010",
month = "8",
day = "24",
doi = "10.1088/0965-0393/18/7/075004",
language = "English",
volume = "18",
pages = "075004--075004",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP - IOP Publishing",
number = "7",

}

RIS - Download

TY - JOUR

T1 - Benchmarking FeCr empirical potentials against density functional theory data

AU - Klaver, Peter

AU - Bonny, Giovanni

AU - Olsson, Pär

AU - Terentyev, Dmitry

A2 - Malerba, Lorenzo

N1 - Score = 10

PY - 2010/8/24

Y1 - 2010/8/24

N2 - Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling.

AB - Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling.

KW - Atomistic Simulation

KW - Interatomic Potential

KW - Density Functional Theory

KW - FeCr Alloy

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_107589

UR - http://knowledgecentre.sckcen.be/so2/bibref/7177

U2 - 10.1088/0965-0393/18/7/075004

DO - 10.1088/0965-0393/18/7/075004

M3 - Article

VL - 18

SP - 75004

EP - 75004

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 7

ER -

ID: 293725