Ab initio study of electronic and geometric structures of metal/ceramic heterophase boundaries

摘要

The adhesion geometries of coherent cube-on-cube interfaces between spinel (MgAl_2O_4) and the two metals Al and Ag were determined by density functiional band structure calculations in the local density approximation (LDA). For Al/MgAl_2O_4, for which experimental data are available, the calculated optimum interface geometry is in excellent agreement with HRTEM measurements (distance d_(int): 1.90 A calc., 1.90+-0.04 A exp.).