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

Strength of materials

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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
Publication status	Published - Jan 2019

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All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

Cite this

Yamaguchi, M., Ebihara, K. I., Itakura, M., Tsuru, T., Matsuda, K., & Toda, H. (2019). First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries. Computational Materials Science, 156, 368-375. https://doi.org/10.1016/j.commatsci.2018.10.015

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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.",

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AU - Ebihara, K. I.

AU - Itakura, M.

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AU - Matsuda, K.

AU - Toda, H.

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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.

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10.1016/j.commatsci.2018.10.015