Transferable interaction model for Al 2 O 3

摘要: A fully flexible ionic interaction model for alumina, ${\mathrm{Al}}_{2}{\mathrm{O}}_{3}$, is developed. The accounts polarizability and shape deformations up to the quadrupolar level. parameters of potential are optimized by reference ab initio density-functional theory (DFT)-based electronic structure calculations. Two models, derived from DFT using local density approximation (LDA) generalized gradient (GGA), respectively compared. Both potentials reproduce accurately bulk surface properties corundum phase, transfer well over a wide range pressures temperatures. sequence high pressure polymorphic phases predicted correctly. LDA-DFT also gives an excellent description melt whereas fitted GGA-DFT considerably overestimates equilibrium molar volume melt. accuracy regarding, e.g., lattice or elastic constants comparable respective method.