TY - JOUR
T1 - Cr diffusion in α -Al2 O3
T2 - Secondary ion mass spectroscopy and first-principles study
AU - Takahashi, Nobuaki
AU - Mizoguchi, Teruyasu
AU - Nakagawa, Tsubasa
AU - Tohei, Tetsuya
AU - Sakaguchi, Isao
AU - Kuwabara, Akihide
AU - Shibata, Naoya
AU - Yamamoto, Takahisa
AU - Ohashi, Naoki
AU - Ikuhara, Yuichi
PY - 2010/11/11
Y1 - 2010/11/11
N2 - Diffusion in α -Al2 O3 has been extensively investigated for several decades but its atomic-scale mechanism is still in controversy. In the present study, cation diffusion in α -Al2 O3 was investigated by secondary ion mass spectroscopy (SIMS) and first-principles calculations. The SIMS experiment revealed that Cr diffusion in α -Al2 O3 shows a crystallographic orientation dependence. Specifically, Cr diffusion perpendicular to the [0001] direction is more preferable than that parallel to the [0001] direction. It was found by theoretical calculations that both Al and Cr diffusion mainly proceeds via a vacancy rather than an interstitial site. In addition, theoretical calculations predicted that the crystallographic orientation dependence of Cr diffusion is stronger than that of Al diffusion. By examining the atomic structures around the migrating atoms, it was found that the migration energetics are closely related to the interatomic spacing along the migration path.
AB - Diffusion in α -Al2 O3 has been extensively investigated for several decades but its atomic-scale mechanism is still in controversy. In the present study, cation diffusion in α -Al2 O3 was investigated by secondary ion mass spectroscopy (SIMS) and first-principles calculations. The SIMS experiment revealed that Cr diffusion in α -Al2 O3 shows a crystallographic orientation dependence. Specifically, Cr diffusion perpendicular to the [0001] direction is more preferable than that parallel to the [0001] direction. It was found by theoretical calculations that both Al and Cr diffusion mainly proceeds via a vacancy rather than an interstitial site. In addition, theoretical calculations predicted that the crystallographic orientation dependence of Cr diffusion is stronger than that of Al diffusion. By examining the atomic structures around the migrating atoms, it was found that the migration energetics are closely related to the interatomic spacing along the migration path.
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U2 - 10.1103/PhysRevB.82.174302
DO - 10.1103/PhysRevB.82.174302
M3 - Article
AN - SCOPUS:78649691284
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 17
M1 - 174302
ER -