title: Simulation of crack propagation in alumina with ab initio based polarizable force field.
abstract: We present an effective atomic interaction potential for crystalline α-Al(2)O(3) generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncation is used for electrostatic interactions. The polarizability of oxygen atoms is included by use of the Tangney-Scandolo interatomic force field approach. The potential is optimized to reproduce the forces, energies, and stresses in relaxed and strained configurations as well as {0001}, {1010}, and {1120} surfaces of Al(2)O(3). Details of the force field generation are given, and its validation is demonstrated. We apply the developed potential to investigate crack propagation in α-Al(2)O(3) single crystals.
authors.affiliation: Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre, Universität Stuttgart, Pfaffenwaldring 32, 70550 Stuttgart, Germany. stephen.hocker@imwf.uni-stuttgart.de
authors.forename: Stephen
authors.initials: S
authors.lastname: Hocker
authors.forename: Philipp
authors.initials: P
authors.lastname: Beck
authors.forename: Siegfried
authors.initials: S
authors.lastname: Schmauder
authors.forename: Johannes
authors.initials: J
authors.lastname: Roth
authors.forename: Hans-Rainer
authors.initials: HR
authors.lastname: Trebin