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

^*Corresponding author for this work

Beihang University

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

68 Citations (Scopus)

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.

Original language	English
Article number	375401
Journal	Journal of Physics Condensed Matter
Volume	22
Issue number	37
DOIs	https://doi.org/10.1088/0953-8984/22/37/375401
Publication status	Published - 2010
Externally published	Yes

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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), Article 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

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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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VL - 22

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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