Precipitation strengthening in Cu-Ni-Si alloys modeled with ab initio based interatomic potentials.

Effective interaction potentials suitable for Cu/δ-NiSi and Cu/β-NiSi are developed. We optimise the potential parameters of an embedded atom method potential to reproduce forces, energies, and stresses obtained from ab initio calculations. Details of the potential generation are given, and its validation is demonstrated.

Simulation of crack propagation in alumina with ab initio based polarizable force field.

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.