Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys

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Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys. / Zhurkin, E.E.; Terentyev, Dmitry; Hou, M.; Malerba, Lorenzo; Bonny, Giovanni; Konstantinovic, Milan (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 417, No. 1-3, 01.01.2011, p. 1082-1085.

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Zhurkin, E.E. ; Terentyev, Dmitry ; Hou, M. ; Malerba, Lorenzo ; Bonny, Giovanni ; Konstantinovic, Milan. / Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys. In: Journal of Nuclear Materials. 2011 ; Vol. 417, No. 1-3. pp. 1082-1085.

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@article{32da1b1efb3140bba2fac9d8bf3cde41,
title = "Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys",
abstract = "In this work, the Metropolis Monte Carlo method within the isothermal–isobaric statistical ensemble, employing a two-band empirical many-body potential, is used to investigate segregation at free surfaces, on dislocations and on interstitial-type dislocation loops in bcc Fe95Cr5 and Fe90Cr10 alloys at various temperatures. In Fe90Cr10 with increase of temperature, a smooth transition from coexistence of a and a0 phases to a solid solution is established in the bulk. For both alloys, strong Cr depletion occurs near the free surface layers, while Cr enrichment is found at interstitial dislocation loops and edge dislocations. No significant enrichment was observed in the core of ½ screw dislocations.",
keywords = "metropolis monte carlo, phase separation",
author = "E.E. Zhurkin and Dmitry Terentyev and M. Hou and Lorenzo Malerba and Giovanni Bonny and Milan Konstantinovic",
note = "Score = 10",
year = "2011",
month = "1",
day = "1",
doi = "10.1016/j.jnucmat.2010.12.191",
language = "English",
volume = "417",
pages = "1082--1085",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1-3",

}

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TY - JOUR

T1 - Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys

AU - Zhurkin, E.E.

AU - Terentyev, Dmitry

AU - Hou, M.

AU - Malerba, Lorenzo

AU - Bonny, Giovanni

A2 - Konstantinovic, Milan

N1 - Score = 10

PY - 2011/1/1

Y1 - 2011/1/1

N2 - In this work, the Metropolis Monte Carlo method within the isothermal–isobaric statistical ensemble, employing a two-band empirical many-body potential, is used to investigate segregation at free surfaces, on dislocations and on interstitial-type dislocation loops in bcc Fe95Cr5 and Fe90Cr10 alloys at various temperatures. In Fe90Cr10 with increase of temperature, a smooth transition from coexistence of a and a0 phases to a solid solution is established in the bulk. For both alloys, strong Cr depletion occurs near the free surface layers, while Cr enrichment is found at interstitial dislocation loops and edge dislocations. No significant enrichment was observed in the core of ½ screw dislocations.

AB - In this work, the Metropolis Monte Carlo method within the isothermal–isobaric statistical ensemble, employing a two-band empirical many-body potential, is used to investigate segregation at free surfaces, on dislocations and on interstitial-type dislocation loops in bcc Fe95Cr5 and Fe90Cr10 alloys at various temperatures. In Fe90Cr10 with increase of temperature, a smooth transition from coexistence of a and a0 phases to a solid solution is established in the bulk. For both alloys, strong Cr depletion occurs near the free surface layers, while Cr enrichment is found at interstitial dislocation loops and edge dislocations. No significant enrichment was observed in the core of ½ screw dislocations.

KW - metropolis monte carlo

KW - phase separation

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_117603

UR - http://knowledgecentre.sckcen.be/so2/bibref/8579

U2 - 10.1016/j.jnucmat.2010.12.191

DO - 10.1016/j.jnucmat.2010.12.191

M3 - Article

VL - 417

SP - 1082

EP - 1085

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-3

ER -

ID: 173684