First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

M. Yamaguchi; K. I. Ebihara; M. Itakura; T. Tsuru; K. Matsuda; H. Toda

doi:10.1016/j.commatsci.2018.10.015

First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

M. Yamaguchi^*, K. I. Ebihara, M. Itakura, T. Tsuru, K. Matsuda, H. Toda

^*Corresponding author for this work

Materials Design and Engineering

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

54 Scopus citations

Abstract

The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.

Original language	English
Pages (from-to)	368-375
Number of pages	8
Journal	Computational Materials Science
Volume	156
DOIs	https://doi.org/10.1016/j.commatsci.2018.10.015
State	Published - 2019/01

Keywords

Adsorption
Aluminum
Decohesin
Grain boundary
Hydrogen
Segregation
Trapping

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2018.10.015

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@article{389c8cdb9d4e466aa9a4689432b3ae8a,

title = "First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries",

abstract = "The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.",

keywords = "Adsorption, Aluminum, Decohesin, Grain boundary, Hydrogen, Segregation, Trapping",

author = "M. Yamaguchi and Ebihara, {K. I.} and M. Itakura and T. Tsuru and K. Matsuda and H. Toda",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2019",

month = jan,

doi = "10.1016/j.commatsci.2018.10.015",

language = "英語",

volume = "156",

pages = "368--375",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

AU - Yamaguchi, M.

AU - Ebihara, K. I.

AU - Itakura, M.

AU - Tsuru, T.

AU - Matsuda, K.

AU - Toda, H.

PY - 2019/1

Y1 - 2019/1

N2 - The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.

AB - The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.

KW - Adsorption

KW - Aluminum

KW - Decohesin

KW - Grain boundary

KW - Hydrogen

KW - Segregation

KW - Trapping

UR - http://www.scopus.com/inward/record.url?scp=85054906623&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2018.10.015

DO - 10.1016/j.commatsci.2018.10.015

M3 - 学術論文

AN - SCOPUS:85054906623

SN - 0927-0256

VL - 156

SP - 368

EP - 375

JO - Computational Materials Science

JF - Computational Materials Science

ER -

First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

Abstract

Keywords

ASJC Scopus subject areas

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