TY - JOUR
T1 - First-principles sliding simulation of Al-terminated Σ13 pyramidal twin grain boundary in α-Al2O3
AU - Nakamura, Kaoru
AU - Mizoguchi, Teruyasu
AU - Shibata, Naoya
AU - Matsunaga, Katsuyuki
AU - Yamamoto, Takahisa
AU - Ikuhara, Yuichi
PY - 2010
Y1 - 2010
N2 - First principles plane wave basis calculations were performed to investigate the atomic-scale mechanism of grain boundary (GB) sliding of the Al-terminated Σ13 pyramidal twin GB in α-Al2O3 in order to investigate the difference in sliding properties from the previously reported result of O-terminated GB. Atomistic mechanism of sliding process was found to be similar to the previously reported O-terminated GB, that is, the sliding takes place with successive breaking/rebonding of Al-O bonds across the GB core [Nakamura et al., Phys. Rev. B 75 (2007) p.184109]. On the other hand, it was found that sliding resistance of the Al-terminated GB is higher than that of the O-terminated one, though they have the identical orientation relationship. Quantitative chemical bonding analyses show that the difference in the sliding resistance originates from the local Al-O bonding characteristics of individual Al-O pairs across the GB plane.
AB - First principles plane wave basis calculations were performed to investigate the atomic-scale mechanism of grain boundary (GB) sliding of the Al-terminated Σ13 pyramidal twin GB in α-Al2O3 in order to investigate the difference in sliding properties from the previously reported result of O-terminated GB. Atomistic mechanism of sliding process was found to be similar to the previously reported O-terminated GB, that is, the sliding takes place with successive breaking/rebonding of Al-O bonds across the GB core [Nakamura et al., Phys. Rev. B 75 (2007) p.184109]. On the other hand, it was found that sliding resistance of the Al-terminated GB is higher than that of the O-terminated one, though they have the identical orientation relationship. Quantitative chemical bonding analyses show that the difference in the sliding resistance originates from the local Al-O bonding characteristics of individual Al-O pairs across the GB plane.
KW - Alumina
KW - First principles calculation
KW - Grain boundary sliding
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U2 - 10.1080/09500830903451850
DO - 10.1080/09500830903451850
M3 - Article
AN - SCOPUS:76749164989
VL - 90
SP - 159
EP - 172
JO - Philosophical Magazine Letters
JF - Philosophical Magazine Letters
SN - 0950-0839
IS - 3
ER -