Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces

Pekko Kuopanportti; Matti Ropo; Daniel Holmberg; Henrik Levamaki; Kalevi Kokko; Sari Granroth; Antti Kuronen

doi:10.1016/j.commatsci.2021.110840

Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces

Pekko Kuopanportti, Matti Ropo, Daniel Holmberg, Henrik Levamaki, Kalevi Kokko, Sari Granroth, Antti Kuronen

Department of Physics

Research output: Contribution to journal › Article › Scientific › peer-review

Original language	English
Article number	110840
Journal	Computational Materials Science
Volume	203
Number of pages	10
ISSN	0927-0256
DOIs	https://doi.org/10.1016/j.commatsci.2021.110840
Publication status	Published - 15 Feb 2022
MoE publication type	A1 Journal article-refereed

Fields of Science

Iron-chromium alloy
Molecular dynamics
Tersoff potential
EMBEDDED-ATOM METHOD
ORDER
ALLOYS
MINIMIZATION
ENERGIES
STATE
114 Physical sciences

Access to Document

10.1016/j.commatsci.2021.110840Licence: CC BY

1-s2.0-S0927025621005589-mainFinal published version, 711 KBLicence: CC BY

Cite this

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title = "Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces",

keywords = "Iron-chromium alloy, Molecular dynamics, Tersoff potential, EMBEDDED-ATOM METHOD, ORDER, ALLOYS, MINIMIZATION, ENERGIES, STATE, 114 Physical sciences",

author = "Pekko Kuopanportti and Matti Ropo and Daniel Holmberg and Henrik Levamaki and Kalevi Kokko and Sari Granroth and Antti Kuronen",

year = "2022",

month = feb,

day = "15",

doi = "10.1016/j.commatsci.2021.110840",

language = "English",

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journal = "Computational Materials Science",

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T1 - Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces

AU - Kuopanportti, Pekko

AU - Ropo, Matti

AU - Holmberg, Daniel

AU - Levamaki, Henrik

AU - Kokko, Kalevi

AU - Granroth, Sari

AU - Kuronen, Antti

PY - 2022/2/15

Y1 - 2022/2/15

KW - Iron-chromium alloy

KW - Molecular dynamics

KW - Tersoff potential

KW - EMBEDDED-ATOM METHOD

KW - ORDER

KW - ALLOYS

KW - MINIMIZATION

KW - ENERGIES

KW - STATE

KW - 114 Physical sciences

U2 - 10.1016/j.commatsci.2021.110840

DO - 10.1016/j.commatsci.2021.110840

M3 - Article

SN - 0927-0256

VL - 203

JO - Computational Materials Science

JF - Computational Materials Science

M1 - 110840

ER -