Molecular Dynamics Simulation of Al2O3-SiC Interface
The interfacial energy and diffusion phenomenon of the Al2O3(012)-SiC (011) interface model are studied based on molecular dynamics. The interfacial energy increases firstly until reaches its maximum 0.459J/m2 at the temperature of 1500K and then decreases. The relationship of diffusion coefficients for each kind of atoms is C>Si>O>Al. Diffusion coefficients of atoms increase at first and then decrease as the temperature goes up. This indicates the diffusion mechanism has been changed during the temperature rising process.
Tian Huang, Dawei Zhang, Bin Lin, Anping Xu, Yanling Tian and Weiguo Gao
T. T. Zhou et al., "Molecular Dynamics Simulation of Al2O3-SiC Interface", Materials Science Forum, Vols. 697-698, pp. 192-197, 2012