TY - JOUR
T1 - First-principles study of grain boundary sliding in α- Al2 O3
AU - Nakamura, Kaoru
AU - Mizoguchi, Teruyasu
AU - Shibata, Naoya
AU - Matsunaga, Katsuyuki
AU - Yamamoto, Takahisa
AU - Ikuhara, Yuichi
PY - 2007/5/18
Y1 - 2007/5/18
N2 - First-principles plane wave basis calculations were performed to investigate the atomic-scale mechanism of grain boundary (GB) sliding along the Σ13 pyramidal twin GB in α- Al2 O3. It was found that the GB sliding takes place with successive breaking and rebonding of Al-O bonds across the GB core, and eventually results in migration of the GB plane. From detailed chemical bonding analyses, such atomic scale GB sliding behavior can be attributed to the bonding characteristics of individual Al-O pairs across the GB plane. These results suggest that the GB sliding behavior is strongly dependent on the character of Al-O bonding at the GB core.
AB - First-principles plane wave basis calculations were performed to investigate the atomic-scale mechanism of grain boundary (GB) sliding along the Σ13 pyramidal twin GB in α- Al2 O3. It was found that the GB sliding takes place with successive breaking and rebonding of Al-O bonds across the GB core, and eventually results in migration of the GB plane. From detailed chemical bonding analyses, such atomic scale GB sliding behavior can be attributed to the bonding characteristics of individual Al-O pairs across the GB plane. These results suggest that the GB sliding behavior is strongly dependent on the character of Al-O bonding at the GB core.
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U2 - 10.1103/PhysRevB.75.184109
DO - 10.1103/PhysRevB.75.184109
M3 - Article
AN - SCOPUS:34347349161
SN - 0163-1829
VL - 75
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 18
M1 - 184109
ER -