Quasicontinuum analysis of Cu/Al2O3 interface via quasicontinuum analysis
Y. Hangai, N. Yoshikawa, S. V. Dmitriev, M. Kohyama and S. Tanaka
Journal of the Japan Institute of Metals, 69, 194–197 (2005).


The atomistic scale tensile test of mixed O-terminated and Al-terminated alpha-Al2O3 (0001) /Cu (111) interface has been examined by quasicontinumn method. The quasicontinuum method has been developed for large-scale atomistic simulations. In this approach, the number of degrees of freedom is much reduced in comparison to molecular dynamics simulation, so that the computational time is significantly decreased. In the Al2O3/CU interface, the O-terminated interface has quite large adhesive energy, and the Cu-O bond is much stronger than the Cu-Cu bond. The Al-terminated interface has quite a small adhesive energy, and the Cu-Al bond is much smaller than the Cu-Cu bond. In the tensile test, adhesive energy of mixed interface of O-terminated and Al-terminated is the mean value of that of O-terminated interface and Al-terminated interface.