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.
N1 - Funding Information:
This work was supported by Japan Science and Technology Agency (JST) under Collaborative Research Based on Industrial Demand “Heterogeneous Structure Control: Towards Innovative Development of Metallic Structural Materials.”
Publisher Copyright:
© 2018 Elsevier B.V.
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.
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U2 - 10.1016/j.commatsci.2018.10.015
DO - 10.1016/j.commatsci.2018.10.015
M3 - Article
AN - SCOPUS:85054906623
VL - 156
SP - 368
EP - 375
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -