193 citations · 852 across the 28 of their papers we have counts for
4 papers · 1 filter
Simulation of crack propagation in alumina with ab-initio based polarizable force field
Stephen Hocker, Philipp Beck, Siegfried Schmauder +2
We present an effective atomic interaction potential for crystalline alpha-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncati…
Low-temperature structure of xi'-Al-Pd-Mn optimized by ab-initio methods
Benjamin Frigan, Alejandro Santana, Michael Engel +3
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)…
Embedded atom method potentials for Al-Pd-Mn phases
Daniel Schopf, Peter Brommer, Benjamin Frigan +1
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tes…
Ab initio based polarizable force field generation and application to liquid silica and magnesia
Philipp Beck, Peter Brommer, Johannes Roth +1
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametr…