Modelling the diffusion of self-interstitial atom

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Modelling the diffusion of self-interstitial atom. / Terentyev, Dmitry; Malerba, Lorenzo; Barashev, A.V.; Van Dyck, Steven (Peer reviewer).

In: Philosophical Magazine, Vol. 88, No. 1, 01.01.2008, p. 21-29.

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Terentyev, Dmitry ; Malerba, Lorenzo ; Barashev, A.V. ; Van Dyck, Steven. / Modelling the diffusion of self-interstitial atom. In: Philosophical Magazine. 2008 ; Vol. 88, No. 1. pp. 21-29.

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@article{27d3bb7b27c64a60b2215ade24409245,
title = "Modelling the diffusion of self-interstitial atom",
abstract = "The results of molecular dynamics simulations of the diffusion of self-interstitial atom clusters in Fe–Cr alloys of different Cr content are presented. It is shown that, with increasing Cr concentration, the cluster diffusivity first decreases and then increases, in accordance with the predictions of a model developed recently and based on molecular static calculations. The minimum diffusivity is found at about 10 at% Cr for small clusters and it shifts towards lower concentration with increasing cluster size. The migration energy of SIA clusters is found to lie in between the binding energy of a Cr atom with a crowdion and half of it. This indicates that the mechanism of cluster migration is via the movement of individual crowdions from one Cr atom to another. The values obtained statically are much higher and are argued to be more reliable due to better sampling of different configurations in a bigger simulation box.",
keywords = "FeCr, defects",
author = "Dmitry Terentyev and Lorenzo Malerba and A.V. Barashev and {Van Dyck}, Steven",
note = "Score = 10",
year = "2008",
month = jan,
day = "1",
doi = "10.1080/14786430701727513",
language = "English",
volume = "88",
pages = "21--29",
journal = "Philosophical Magazine",
issn = "1478-6435",
publisher = "Taylor & Francis (CRC)",
number = "1",

}

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TY - JOUR

T1 - Modelling the diffusion of self-interstitial atom

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

AU - Barashev, A.V.

A2 - Van Dyck, Steven

N1 - Score = 10

PY - 2008/1/1

Y1 - 2008/1/1

N2 - The results of molecular dynamics simulations of the diffusion of self-interstitial atom clusters in Fe–Cr alloys of different Cr content are presented. It is shown that, with increasing Cr concentration, the cluster diffusivity first decreases and then increases, in accordance with the predictions of a model developed recently and based on molecular static calculations. The minimum diffusivity is found at about 10 at% Cr for small clusters and it shifts towards lower concentration with increasing cluster size. The migration energy of SIA clusters is found to lie in between the binding energy of a Cr atom with a crowdion and half of it. This indicates that the mechanism of cluster migration is via the movement of individual crowdions from one Cr atom to another. The values obtained statically are much higher and are argued to be more reliable due to better sampling of different configurations in a bigger simulation box.

AB - The results of molecular dynamics simulations of the diffusion of self-interstitial atom clusters in Fe–Cr alloys of different Cr content are presented. It is shown that, with increasing Cr concentration, the cluster diffusivity first decreases and then increases, in accordance with the predictions of a model developed recently and based on molecular static calculations. The minimum diffusivity is found at about 10 at% Cr for small clusters and it shifts towards lower concentration with increasing cluster size. The migration energy of SIA clusters is found to lie in between the binding energy of a Cr atom with a crowdion and half of it. This indicates that the mechanism of cluster migration is via the movement of individual crowdions from one Cr atom to another. The values obtained statically are much higher and are argued to be more reliable due to better sampling of different configurations in a bigger simulation box.

KW - FeCr

KW - defects

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_89032

UR - http://knowledgecentre.sckcen.be/so2/bibref/5006

U2 - 10.1080/14786430701727513

DO - 10.1080/14786430701727513

M3 - Article

VL - 88

SP - 21

EP - 29

JO - Philosophical Magazine

JF - Philosophical Magazine

SN - 1478-6435

IS - 1

ER -

ID: 107219