Molecular dynamics simulation of displacement cascades in Fe–Cr alloys

Lorenzo Malerba; Dmitry Terentyev; Pâr Olsson; Roumiana Chakarova; Janne Wallenius

doi:10.1016/j.jnucmat.2004.04.270

Molecular dynamics simulation of displacement cascades in Fe–Cr alloys

Lorenzo Malerba, Dmitry Terentyev, Pâr Olsson, Roumiana Chakarova, Janne Wallenius

Research output › peer-review

Abstract

An embedded atom method (EAM) empirical potential recently tted and validated for Fe–Cr systems is used tosimulate displacement cascades up to 15 keV in Fe and Fe–10%Cr. The evolution of these cascades up to thermalisationof the primary damage state is followed and quantitatively analysed. Particular attention is devoted to assessing theeect of Cr atoms on the defect distribution versus pure Fe. Using the Wigner–Seitz cell criterion to identify pointdefects, rst results show that the main effect of the presence of Cr in the system is the preferential formation of mixedFe–Cr dumbbells and mixed interstitial clusters, withexpected lower mobility than in pure Fe.

Original language	English
Pages (from-to)	1156-1160
Number of pages	5
Journal	Journal of Nuclear Materials
Volume	329-333
Issue number	Part B
DOIs	https://doi.org/10.1016/j.jnucmat.2004.04.270
State	Published - 17 Jun 2004

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Cite this

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title = "Molecular dynamics simulation of displacement cascades in Fe–Cr alloys",

abstract = "An embedded atom method (EAM) empirical potential recently tted and validated for Fe–Cr systems is used tosimulate displacement cascades up to 15 keV in Fe and Fe–10%Cr. The evolution of these cascades up to thermalisationof the primary damage state is followed and quantitatively analysed. Particular attention is devoted to assessing theeect of Cr atoms on the defect distribution versus pure Fe. Using the Wigner–Seitz cell criterion to identify pointdefects, rst results show that the main effect of the presence of Cr in the system is the preferential formation of mixedFe–Cr dumbbells and mixed interstitial clusters, withexpected lower mobility than in pure Fe.",

keywords = "computer simulation, radiation damage, fusion materials, iron-chromium",

author = "Lorenzo Malerba and Dmitry Terentyev and P{\^a}r Olsson and Roumiana Chakarova and Janne Wallenius",

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T1 - Molecular dynamics simulation of displacement cascades in Fe–Cr alloys

AU - Malerba, Lorenzo

AU - Terentyev, Dmitry

AU - Olsson, Pâr

AU - Chakarova, Roumiana

AU - Wallenius, Janne

PY - 2004/6/17

Y1 - 2004/6/17

N2 - An embedded atom method (EAM) empirical potential recently tted and validated for Fe–Cr systems is used tosimulate displacement cascades up to 15 keV in Fe and Fe–10%Cr. The evolution of these cascades up to thermalisationof the primary damage state is followed and quantitatively analysed. Particular attention is devoted to assessing theeect of Cr atoms on the defect distribution versus pure Fe. Using the Wigner–Seitz cell criterion to identify pointdefects, rst results show that the main effect of the presence of Cr in the system is the preferential formation of mixedFe–Cr dumbbells and mixed interstitial clusters, withexpected lower mobility than in pure Fe.

AB - An embedded atom method (EAM) empirical potential recently tted and validated for Fe–Cr systems is used tosimulate displacement cascades up to 15 keV in Fe and Fe–10%Cr. The evolution of these cascades up to thermalisationof the primary damage state is followed and quantitatively analysed. Particular attention is devoted to assessing theeect of Cr atoms on the defect distribution versus pure Fe. Using the Wigner–Seitz cell criterion to identify pointdefects, rst results show that the main effect of the presence of Cr in the system is the preferential formation of mixedFe–Cr dumbbells and mixed interstitial clusters, withexpected lower mobility than in pure Fe.

KW - computer simulation

KW - radiation damage

KW - fusion materials

KW - iron-chromium

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/axs_1146947

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DO - 10.1016/j.jnucmat.2004.04.270

M3 - Article

SN - 0022-3115

VL - 329-333

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EP - 1160

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

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