Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

M. A. Tschopp; M. F. Horstemeyer; F. Gao; X. Sun; M. Khaleel

doi:10.1016/j.scriptamat.2011.01.031

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

M. A. Tschopp, M. F. Horstemeyer, F. Gao, X. Sun, M. Khaleel

Research output: Contribution to journal › Article › peer-review

76 Scopus citations

Abstract

Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies.

Original language	English
Pages (from-to)	908-911
Number of pages	4
Journal	Scripta Materialia
Volume	64
Issue number	9
DOIs	https://doi.org/10.1016/j.scriptamat.2011.01.031
State	Published - May 2011
Externally published	Yes

Funding

This work was funded by the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program at Pacific Northwest National Laboratory. PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830.

Funders	Funder number
U.S. Department of Energy	DE-AC05-76RL01830
Battelle
Pacific Northwest National Laboratory

Keywords

Grain boundary
Interstitial
Molecular dynamics
Radiation damage
Vacancy

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10.1016/j.scriptamat.2011.01.031

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abstract = "Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies.",

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AU - Tschopp, M. A.

AU - Horstemeyer, M. F.

AU - Gao, F.

AU - Sun, X.

AU - Khaleel, M.

PY - 2011/5

Y1 - 2011/5

N2 - Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies.

AB - Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies.

KW - Grain boundary

KW - Interstitial

KW - Molecular dynamics

KW - Radiation damage

KW - Vacancy

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JO - Scripta Materialia

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ER -

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

Abstract

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Keywords

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