Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys

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Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys. / Terentyev, Dmitry; Juslin, N.; Nordlund, Kai; Sandberg, Nils; Lucon, Enrico (Peer reviewer).

In: Journal of Applied Physics, Vol. 105, No. 10, 15.05.2009, p. 103509-103509.

Research output: Contribution to journalArticle

Harvard

Terentyev, D, Juslin, N, Nordlund, K, Sandberg, N & Lucon, E 2009, 'Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys', Journal of Applied Physics, vol. 105, no. 10, pp. 103509-103509. https://doi.org/10.1063/1.3126709

APA

Terentyev, D., Juslin, N., Nordlund, K., Sandberg, N., & Lucon, E. (2009). Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys. Journal of Applied Physics, 105(10), 103509-103509. https://doi.org/10.1063/1.3126709

Vancouver

Terentyev D, Juslin N, Nordlund K, Sandberg N, Lucon E. Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys. Journal of Applied Physics. 2009 May 15;105(10):103509-103509. https://doi.org/10.1063/1.3126709

Author

Terentyev, Dmitry ; Juslin, N. ; Nordlund, Kai ; Sandberg, Nils ; Lucon, Enrico. / Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys. In: Journal of Applied Physics. 2009 ; Vol. 105, No. 10. pp. 103509-103509.

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@article{4957a85941834bd5a67b3786cad32412,
title = "Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys",
abstract = "In this work, we perform atomistic molecular dynamics simulations to assess the properties of small helium vacancy (He-V) and pure He clusters in body-centered cubic Fe and in Fe-90-Cr-10 (Fe-10Cr) random alloy. The following two goals are pursued: determining diffusion mechanisms of He-V clusters occurring in dynamic simulations and revealing a possible influence of Cr on the mobility/stability of He-V clusters in the Fe-10Cr alloy. We also present a newly developed set of interatomic potentials for the Fe-Cr-He system, fitted to a set of specially performed density functional theory calculations. The obtained results show that the dissociation energies of the studied He-V clusters, as well as the migration energy of He interstitial, are not significantly affected in the alloy compared to pure Fe. It was found that small pure He clusters with sizes up to four atoms, that were assumed to be immobile in many previous studies devoted to He-release/accumulation kinetics, in fact, exhibit fast three dimensional motion with a migration energy of tens of meV. The presence of 10{\%} Cr in the Fe matrix, however, retards their mobility. We discuss possible reasons for the decreased diffusivity of these He clusters in the Fe-Cr alloy.",
keywords = "chromium alloys, density functional theory, diffusion, dissociation energies, helium, iron, iron alloys, molecular dynamics method",
author = "Dmitry Terentyev and N. Juslin and Kai Nordlund and Nils Sandberg and Enrico Lucon",
note = "Score = 10",
year = "2009",
month = "5",
day = "15",
doi = "10.1063/1.3126709",
language = "English",
volume = "105",
pages = "103509--103509",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "AIP - American Institute of Physics",
number = "10",

}

RIS - Download

TY - JOUR

T1 - Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys

AU - Terentyev, Dmitry

AU - Juslin, N.

AU - Nordlund, Kai

AU - Sandberg, Nils

A2 - Lucon, Enrico

N1 - Score = 10

PY - 2009/5/15

Y1 - 2009/5/15

N2 - In this work, we perform atomistic molecular dynamics simulations to assess the properties of small helium vacancy (He-V) and pure He clusters in body-centered cubic Fe and in Fe-90-Cr-10 (Fe-10Cr) random alloy. The following two goals are pursued: determining diffusion mechanisms of He-V clusters occurring in dynamic simulations and revealing a possible influence of Cr on the mobility/stability of He-V clusters in the Fe-10Cr alloy. We also present a newly developed set of interatomic potentials for the Fe-Cr-He system, fitted to a set of specially performed density functional theory calculations. The obtained results show that the dissociation energies of the studied He-V clusters, as well as the migration energy of He interstitial, are not significantly affected in the alloy compared to pure Fe. It was found that small pure He clusters with sizes up to four atoms, that were assumed to be immobile in many previous studies devoted to He-release/accumulation kinetics, in fact, exhibit fast three dimensional motion with a migration energy of tens of meV. The presence of 10% Cr in the Fe matrix, however, retards their mobility. We discuss possible reasons for the decreased diffusivity of these He clusters in the Fe-Cr alloy.

AB - In this work, we perform atomistic molecular dynamics simulations to assess the properties of small helium vacancy (He-V) and pure He clusters in body-centered cubic Fe and in Fe-90-Cr-10 (Fe-10Cr) random alloy. The following two goals are pursued: determining diffusion mechanisms of He-V clusters occurring in dynamic simulations and revealing a possible influence of Cr on the mobility/stability of He-V clusters in the Fe-10Cr alloy. We also present a newly developed set of interatomic potentials for the Fe-Cr-He system, fitted to a set of specially performed density functional theory calculations. The obtained results show that the dissociation energies of the studied He-V clusters, as well as the migration energy of He interstitial, are not significantly affected in the alloy compared to pure Fe. It was found that small pure He clusters with sizes up to four atoms, that were assumed to be immobile in many previous studies devoted to He-release/accumulation kinetics, in fact, exhibit fast three dimensional motion with a migration energy of tens of meV. The presence of 10% Cr in the Fe matrix, however, retards their mobility. We discuss possible reasons for the decreased diffusivity of these He clusters in the Fe-Cr alloy.

KW - chromium alloys

KW - density functional theory

KW - diffusion

KW - dissociation energies

KW - helium

KW - iron

KW - iron alloys

KW - molecular dynamics method

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_100841

UR - http://knowledgecentre.sckcen.be/so2/bibref/6186

U2 - 10.1063/1.3126709

DO - 10.1063/1.3126709

M3 - Article

VL - 105

SP - 103509

EP - 103509

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 10

ER -

ID: 128251