Effect of vacancy on the sliding of an iron grain boundary

Hong Bo Zhou; Yue Lin Liu; Chen Duan; Shuo Jin; Ying Zhang; Fei Gao; Xiaolin Shu; Guang Hong Lu

doi:10.1063/1.3593182

Effect of vacancy on the sliding of an iron grain boundary

Hong Bo Zhou
, Yue Lin Liu
, Chen Duan
, Shuo Jin
, Ying Zhang
, Fei Gao
, Xiaolin Shu^*
, Guang Hong Lu

^*Corresponding author for this work

Beihang University
Pacific Northwest National Laboratory

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

17 Scopus citations

Abstract

We perform a first-principles calculation to investigate the effect of a vacancy on the sliding of an iron (Fe) σ5 (310) [001] tilt grain boundary (GB). We calculate vacancy formation energies in order to determine the site preference of the vacancy at the Fe GB. We show that vacancies can easily segregate to the GB region, which is attributed to special atomic configurations of the GB. We demonstrate that the maximal sliding energy barrier of the GB with a monovacancy is 2.78 J/m², 15% lower than that of the vacancy-free GB, suggesting that the presence of vacancy at the GB increases the GB mobility.

Original language	English
Article number	113512
Journal	Journal of Applied Physics
Volume	109
Issue number	11
DOIs	https://doi.org/10.1063/1.3593182
State	Published - 1 Jun 2011

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10.1063/1.3593182

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title = "Effect of vacancy on the sliding of an iron grain boundary",

abstract = "We perform a first-principles calculation to investigate the effect of a vacancy on the sliding of an iron (Fe) σ5 (310) [001] tilt grain boundary (GB). We calculate vacancy formation energies in order to determine the site preference of the vacancy at the Fe GB. We show that vacancies can easily segregate to the GB region, which is attributed to special atomic configurations of the GB. We demonstrate that the maximal sliding energy barrier of the GB with a monovacancy is 2.78 J/m2, 15\% lower than that of the vacancy-free GB, suggesting that the presence of vacancy at the GB increases the GB mobility.",

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doi = "10.1063/1.3593182",

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T1 - Effect of vacancy on the sliding of an iron grain boundary

AU - Zhou, Hong Bo

AU - Liu, Yue Lin

AU - Duan, Chen

AU - Jin, Shuo

AU - Zhang, Ying

AU - Gao, Fei

AU - Shu, Xiaolin

AU - Lu, Guang Hong

PY - 2011/6/1

Y1 - 2011/6/1

N2 - We perform a first-principles calculation to investigate the effect of a vacancy on the sliding of an iron (Fe) σ5 (310) [001] tilt grain boundary (GB). We calculate vacancy formation energies in order to determine the site preference of the vacancy at the Fe GB. We show that vacancies can easily segregate to the GB region, which is attributed to special atomic configurations of the GB. We demonstrate that the maximal sliding energy barrier of the GB with a monovacancy is 2.78 J/m2, 15% lower than that of the vacancy-free GB, suggesting that the presence of vacancy at the GB increases the GB mobility.

AB - We perform a first-principles calculation to investigate the effect of a vacancy on the sliding of an iron (Fe) σ5 (310) [001] tilt grain boundary (GB). We calculate vacancy formation energies in order to determine the site preference of the vacancy at the Fe GB. We show that vacancies can easily segregate to the GB region, which is attributed to special atomic configurations of the GB. We demonstrate that the maximal sliding energy barrier of the GB with a monovacancy is 2.78 J/m2, 15% lower than that of the vacancy-free GB, suggesting that the presence of vacancy at the GB increases the GB mobility.

UR - https://www.scopus.com/pages/publications/79959443045

U2 - 10.1063/1.3593182

DO - 10.1063/1.3593182

M3 - 文章

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SN - 0021-8979

VL - 109

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 11

M1 - 113512

ER -

Effect of vacancy on the sliding of an iron grain boundary

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