Diffusivity of solute atoms, matrix atoms and interstitial atoms in Fe-Cr alloys: A molecular dynamics study

D. Terentyev; L. Malerba

doi:10.1016/j.jnucmat.2004.04.269

Diffusivity of solute atoms, matrix atoms and interstitial atoms in Fe-Cr alloys: A molecular dynamics study

Research output › peer-review

Abstract

Three embedded atom method (EAM) empirical potentials recently fitted and validated for Fe-Cr alloys of different Cr concentrations are used to simulate by molecular dynamics (MD) Cr and Fe diffusion in Fe-12%Cr. The results are compared with experimental data. The most adequate potential of the three is then used for a first quantitative evaluation of the slowing down of single interstitial atom diffusion determined by the presence of Cr in ferritic alloys. The results are discussed through comparison with previously published work on self-interstitial atom (SIA) diffusion in Fe.

Original language	English
Title of host publication	Proceedings of the 11th International Conference on Fusion Reactor Materials (ICFRM-11)
Pages	1161-1165
Number of pages	5
Volume	329-333
Edition	1-3 PART B
DOIs	https://doi.org/10.1016/j.jnucmat.2004.04.269
State	Published - Aug 2004
Event	2003 - ICFRM-11: 11th International Conference on Fusion Reactor Materials - Kyoto Duration: 7 Dec 2003 → 12 Dec 2003

Publication series

Name	Journal of Nuclear Materials
Publisher	Elsevier
ISSN (Print)	0022-3115

Conference

Conference	2003 - ICFRM-11
Country/Territory	Japan
City	Kyoto
Period	2003-12-07 → 2003-12-12

ASJC Scopus subject areas

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

Access to Document

10.1016/j.jnucmat.2004.04.269License: Unspecified

Cite this

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title = "Diffusivity of solute atoms, matrix atoms and interstitial atoms in Fe-Cr alloys: A molecular dynamics study",

abstract = "Three embedded atom method (EAM) empirical potentials recently fitted and validated for Fe-Cr alloys of different Cr concentrations are used to simulate by molecular dynamics (MD) Cr and Fe diffusion in Fe-12%Cr. The results are compared with experimental data. The most adequate potential of the three is then used for a first quantitative evaluation of the slowing down of single interstitial atom diffusion determined by the presence of Cr in ferritic alloys. The results are discussed through comparison with previously published work on self-interstitial atom (SIA) diffusion in Fe.",

keywords = "Computer simulation, Atomic and interstitial diffusion, Fusion materials, Iron-chromium",

author = "D. Terentyev and L. Malerba",

year = "2004",

month = aug,

doi = "10.1016/j.jnucmat.2004.04.269",

language = "English",

volume = "329-333",

series = "Journal of Nuclear Materials",

publisher = "Elsevier",

pages = "1161--1165",

booktitle = "Proceedings of the 11th International Conference on Fusion Reactor Materials (ICFRM-11)",

edition = "1-3 PART B",

note = "2003 - ICFRM-11 : 11th International Conference on Fusion Reactor Materials ; Conference date: 07-12-2003 Through 12-12-2003",

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Terentyev, D & Malerba, L 2004, Diffusivity of solute atoms, matrix atoms and interstitial atoms in Fe-Cr alloys: A molecular dynamics study. in Proceedings of the 11th International Conference on Fusion Reactor Materials (ICFRM-11). 1-3 PART B edn, vol. 329-333, Journal of Nuclear Materials, pp. 1161-1165, 2003 - ICFRM-11, Kyoto, Japan, 2003-12-07. https://doi.org/10.1016/j.jnucmat.2004.04.269

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AU - Malerba, L.

PY - 2004/8

Y1 - 2004/8

N2 - Three embedded atom method (EAM) empirical potentials recently fitted and validated for Fe-Cr alloys of different Cr concentrations are used to simulate by molecular dynamics (MD) Cr and Fe diffusion in Fe-12%Cr. The results are compared with experimental data. The most adequate potential of the three is then used for a first quantitative evaluation of the slowing down of single interstitial atom diffusion determined by the presence of Cr in ferritic alloys. The results are discussed through comparison with previously published work on self-interstitial atom (SIA) diffusion in Fe.

AB - Three embedded atom method (EAM) empirical potentials recently fitted and validated for Fe-Cr alloys of different Cr concentrations are used to simulate by molecular dynamics (MD) Cr and Fe diffusion in Fe-12%Cr. The results are compared with experimental data. The most adequate potential of the three is then used for a first quantitative evaluation of the slowing down of single interstitial atom diffusion determined by the presence of Cr in ferritic alloys. The results are discussed through comparison with previously published work on self-interstitial atom (SIA) diffusion in Fe.

KW - Computer simulation

KW - Atomic and interstitial diffusion

KW - Fusion materials

KW - Iron-chromium

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M3 - In-proceedings paper

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BT - Proceedings of the 11th International Conference on Fusion Reactor Materials (ICFRM-11)

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