First-principles study of He effects in a bcc Fe grain boundary site preference, segregation and theoretical tensile strength

Lei Zhang; Xiaolin Shu; Shuo Jin; Ying Zhang; Guang Hong Lu

doi:10.1088/0953-8984/22/37/375401

First-principles study of He effects in a bcc Fe grain boundary site preference, segregation and theoretical tensile strength

Lei Zhang^*, Xiaolin Shu, Shuo Jin, Ying Zhang, Guang Hong Lu

^*此作品的通讯作者

Beihang University

科研成果: 期刊稿件 › 文章 › 同行评审

68 引用（Scopus）

摘要

We perform a first-principles calculation to investigate the effects of He in an Fe Σ5(310)/[001] grain boundary (GB) with the SIESTA code, for which the reliability of the pseudopotential and the basis set are systematically tested. We calculate the formation and segregation energies for different substitutional and interstitial cases in order to determine the site preference and the segregation properties of He in the Fe GB. It is demonstrated that the He segregation either breaks (substitution) or weakens (interstitial) the surrounding interfacial Fe-Fe bonds, leading to the GB tensile strength reduction.

源语言	英语
文章编号	375401
期刊	Journal of Physics Condensed Matter
卷	22
期	37
DOI	https://doi.org/10.1088/0953-8984/22/37/375401
出版状态	已出版 - 2010
已对外发布	是

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Zhang, L., Shu, X., Jin, S., Zhang, Y., & Lu, G. H. (2010). First-principles study of He effects in a bcc Fe grain boundary site preference, segregation and theoretical tensile strength. Journal of Physics Condensed Matter, 22(37), 文章 375401. https://doi.org/10.1088/0953-8984/22/37/375401

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abstract = "We perform a first-principles calculation to investigate the effects of He in an Fe Σ5(310)/[001] grain boundary (GB) with the SIESTA code, for which the reliability of the pseudopotential and the basis set are systematically tested. We calculate the formation and segregation energies for different substitutional and interstitial cases in order to determine the site preference and the segregation properties of He in the Fe GB. It is demonstrated that the He segregation either breaks (substitution) or weakens (interstitial) the surrounding interfacial Fe-Fe bonds, leading to the GB tensile strength reduction.",

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AU - Zhang, Lei

AU - Shu, Xiaolin

AU - Jin, Shuo

AU - Zhang, Ying

AU - Lu, Guang Hong

PY - 2010

Y1 - 2010

N2 - We perform a first-principles calculation to investigate the effects of He in an Fe Σ5(310)/[001] grain boundary (GB) with the SIESTA code, for which the reliability of the pseudopotential and the basis set are systematically tested. We calculate the formation and segregation energies for different substitutional and interstitial cases in order to determine the site preference and the segregation properties of He in the Fe GB. It is demonstrated that the He segregation either breaks (substitution) or weakens (interstitial) the surrounding interfacial Fe-Fe bonds, leading to the GB tensile strength reduction.

AB - We perform a first-principles calculation to investigate the effects of He in an Fe Σ5(310)/[001] grain boundary (GB) with the SIESTA code, for which the reliability of the pseudopotential and the basis set are systematically tested. We calculate the formation and segregation energies for different substitutional and interstitial cases in order to determine the site preference and the segregation properties of He in the Fe GB. It is demonstrated that the He segregation either breaks (substitution) or weakens (interstitial) the surrounding interfacial Fe-Fe bonds, leading to the GB tensile strength reduction.

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JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 37

M1 - 375401

ER -

First-principles study of He effects in a bcc Fe grain boundary site preference, segregation and theoretical tensile strength

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