The effect of rhenium on the diffusion of small interstitial clusters in tungsten

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The effect of rhenium on the diffusion of small interstitial clusters in tungsten. / Castin, Nicolas; Dwivedi, Prashant; Bakaev, Alexander; Terentyev, Dmitry; Bonny, Giovanni; Messina, Luca.

In: Computational Materials Science, Vol. 177, 109580, 05.2020, p. 1-7.

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@article{b25bc083067248d59233b717dd5ff70b,
title = "The effect of rhenium on the diffusion of small interstitial clusters in tungsten",
abstract = "In this work, we use atomistic simulations to investigate the mobility and stability of self-interstitial atom (SIA) clusters of size 1–5 in W-Re alloys. We apply molecular statics and molecular dynamics (MD) simulations to determine the dimensionality of diffusion of the clusters, the activation energy of translation and rotation, and the energy of dissociation. The results show a strong effect of Re on the diffusion properties of SIA clusters, but not on its stability. The diffusion mechanism of the single SIA changes from 1-D migration with on-site rotations to full 3-D diffusion on the MD time and length scale due to the addition of Re. Further, the mobility of the SIA clusters is greatly reduced by the addition of Re. The obtained results can be readily used to parameterize coarse grain models such as object kinetic Monte Carlo and rate theory models.",
keywords = "Tungsten, Self-interstitial cluster, Diffusion, Dissociation, Object kinetic Monte Carlo, molecular dynamics",
author = "Nicolas Castin and Prashant Dwivedi and Alexander Bakaev and Dmitry Terentyev and Giovanni Bonny and Luca Messina",
note = "Score=10",
year = "2020",
month = "5",
language = "English",
volume = "177",
pages = "1--7",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

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TY - JOUR

T1 - The effect of rhenium on the diffusion of small interstitial clusters in tungsten

AU - Castin, Nicolas

AU - Dwivedi, Prashant

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - Bonny, Giovanni

AU - Messina, Luca

N1 - Score=10

PY - 2020/5

Y1 - 2020/5

N2 - In this work, we use atomistic simulations to investigate the mobility and stability of self-interstitial atom (SIA) clusters of size 1–5 in W-Re alloys. We apply molecular statics and molecular dynamics (MD) simulations to determine the dimensionality of diffusion of the clusters, the activation energy of translation and rotation, and the energy of dissociation. The results show a strong effect of Re on the diffusion properties of SIA clusters, but not on its stability. The diffusion mechanism of the single SIA changes from 1-D migration with on-site rotations to full 3-D diffusion on the MD time and length scale due to the addition of Re. Further, the mobility of the SIA clusters is greatly reduced by the addition of Re. The obtained results can be readily used to parameterize coarse grain models such as object kinetic Monte Carlo and rate theory models.

AB - In this work, we use atomistic simulations to investigate the mobility and stability of self-interstitial atom (SIA) clusters of size 1–5 in W-Re alloys. We apply molecular statics and molecular dynamics (MD) simulations to determine the dimensionality of diffusion of the clusters, the activation energy of translation and rotation, and the energy of dissociation. The results show a strong effect of Re on the diffusion properties of SIA clusters, but not on its stability. The diffusion mechanism of the single SIA changes from 1-D migration with on-site rotations to full 3-D diffusion on the MD time and length scale due to the addition of Re. Further, the mobility of the SIA clusters is greatly reduced by the addition of Re. The obtained results can be readily used to parameterize coarse grain models such as object kinetic Monte Carlo and rate theory models.

KW - Tungsten

KW - Self-interstitial cluster

KW - Diffusion

KW - Dissociation

KW - Object kinetic Monte Carlo

KW - molecular dynamics

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/37197702

M3 - Article

VL - 177

SP - 1

EP - 7

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

M1 - 109580

ER -

ID: 6030486