Abstract
Adhesive and mechanical properties of the Al2O3(0001)/Cu interface have been examined by using the ab initio calculations based on the density-functional theory, and the development of interfacial interatomic potentials has been discussed. Stable configurations for the Al-terminated and O-terminated interfaces have been examined. The O-terminated interface has quite larger adhesive energy. The rigid-type ab initio tensile test has been applied to the 0-terminated interface. The Cu-O interface is twice as strong as the Cu-Cu interlayer. The effective interatomic potentials have been constructed by converting the interlayer potential curves in the tensile test into the contribution of each atomic pair.
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Tanaka, S., Yang, R., Kohyama, M. (2004). Computational Study of the Mechanical Properties of Alumina — Copper Interfaces: Ab Initio Calculations and Combination with Mesoscopic Simulations. In: Kitagawa, H., Shibutani, Y. (eds) IUTAM Symposium on Mesoscopic Dynamics of Fracture Process and Materials Strength. Solid Mechanics and its Applications, vol 115. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-2111-4_40
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DOI: https://doi.org/10.1007/978-1-4020-2111-4_40
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