Dimensionality of interstitial He migration in <1 1 0 > tilt grain boundaries in alpha-Fe

Dmitry Terentyev; Xinfu He; Giovanni Bonny

doi:10.1016/j.commatsci.2010.06.036

Dimensionality of interstitial He migration in <1 1 0 > tilt grain boundaries in alpha-Fe

Dmitry Terentyev, Xinfu He, Giovanni Bonny

Research output › peer-review

Abstract

In this work we study the migration of an interstitial helium atom in different tilt grain boundaries in alpha-Fe, with the misorientation angle varying in the range 26-141 degrees. Systematic molecular statics and molecular dynamics simulations were performed to characterize the interaction of He with the core of the grain boundaries (GB) and to estimate the diffusion coefficient, migration mechanism and effective migration energy. The simulations were performed in the temperature range 300-1000K, applying a recently proposed set of interatomic potentials for Fe-He system by Juslin et al., specially fitted to the properties of He in bulk Fe.

Original language	English
Pages (from-to)	858-864
Journal	Computational Materials Science
Volume	49
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2010.06.036
State	Published - 1 Oct 2010

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Cite this

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title = "Dimensionality of interstitial He migration in <1 1 0 > tilt grain boundaries in alpha-Fe",

abstract = "In this work we study the migration of an interstitial helium atom in different tilt grain boundaries in alpha-Fe, with the misorientation angle varying in the range 26-141 degrees. Systematic molecular statics and molecular dynamics simulations were performed to characterize the interaction of He with the core of the grain boundaries (GB) and to estimate the diffusion coefficient, migration mechanism and effective migration energy. The simulations were performed in the temperature range 300-1000K, applying a recently proposed set of interatomic potentials for Fe-He system by Juslin et al., specially fitted to the properties of He in bulk Fe.",

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AU - He, Xinfu

A2 - Bonny, Giovanni

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AB - In this work we study the migration of an interstitial helium atom in different tilt grain boundaries in alpha-Fe, with the misorientation angle varying in the range 26-141 degrees. Systematic molecular statics and molecular dynamics simulations were performed to characterize the interaction of He with the core of the grain boundaries (GB) and to estimate the diffusion coefficient, migration mechanism and effective migration energy. The simulations were performed in the temperature range 300-1000K, applying a recently proposed set of interatomic potentials for Fe-He system by Juslin et al., specially fitted to the properties of He in bulk Fe.

KW - COMPUTER-SIMULATION

KW - DIFFUSION

KW - HELIUM

KW - METALS

KW - IRON

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_109971

UR - http://knowledgecentre.sckcen.be/so2/bibref/7530

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DO - 10.1016/j.commatsci.2010.06.036

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SP - 858

EP - 864

JO - Computational Materials Science

JF - Computational Materials Science

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