193 citations · 852 across the 28 of their papers we have counts for
22 papers · 1 filter
Classical interaction potentials for diverse materials from ab initio data: a review of potfit
Peter Brommer, Alexander Kiselev, Daniel Schopf +3
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the o…
Simulation of Laser Ablation in Aluminum: The Effectivity of Double Pulses
Johannes Roth, Armin Krauß, Jan Lotze +1
Lasers are becoming a more and more important tool in cutting and shaping materials. Improving precision and effectivity is an ongoing demand in science and industry. One possibili…
Statistical investigations on nitrogen-vacancy center creation
Denis Antonov, Timo Häußermann, Andrew Aird +10
Experiments show that shallow nitrogen implantations (<10keV) result in a negatively charged nitrogen-vacancy center (NV-) yield of 0.01-0.1%. The most succesful technique for intr…
Confirmation of the random tiling hypothesis for a decagonal quasicrystal
Alexander Kiselev, Michael Engel, Hans-Rainer Trebin
Mechanisms that stabilize quasicrystals are much discussed but not finally resolved. We confirm the random tiling hypothesis and its predictions in a fully atomistic decagonal quas…
Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
Philipp Beck, Peter Brommer, Johannes Roth +1
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystall…
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…
Dynamics of particle flips in two-dimensional quasicrystals
Michael Engel, Masahiro Umezaki, Hans-Rainer Trebin +1
The dynamics of quasicrystals is more complicated than the dynamics of periodic solids and difficult to study in experiments. Here, we investigate a decagonal and a dodecagonal qua…
Phason Dynamics in One-Dimensional Lattices
Hansjörg Lipp, Michael Engel, Steffen Sonntag +1
In quasicrystals, the phason degree of freedom and the inherent anharmonic potentials lead to complex dynamics which cannot be described by the usual phonon modes of motion. We hav…
Direct Wolf summation of a polarizable force field for silica
Peter Brommer, Philipp Beck, Andreas Chatzopoulos +3
We extend the Wolf direct, pairwise r^(-1) summation method with spherical truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic force field for silica tak…
Structural complexity in monodisperse systems of isotropic particles
Michael Engel, Hans-Rainer Trebin
It has recently been shown that identical, isotropic particles can form complex crystals and quasicrystals. In order to understand the relation between the particle interaction and…
Fracture of complex metallic alloys: An atomistic study of model systems
F. Rösch, H. -R. Trebin, P. Gumbsch
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by cl…
Tiling models for metadislocations in AlPdMn approximants
Michael Engel, Hans-Rainer Trebin
The AlPdMn quasicrystal approximants xi, xi', and xi'_n of the 1.6 nm decagonal phase and R, T, and T_n of the 1.2 nm decagonal phase can be viewed as arrangements of cluster colum…
A unified projection formalism for the Al-Pd-Mn quasicrystal Xi-approximants and their metadislocations
Michael Engel, Hans-Rainer Trebin
The approximants xi, xi' and xi'_n of the quasicrystal Al-Mn-Pd display most interesting plastic properties as for example phason-induced deformation processes (Klein, H., Audier,…
Dynamic fracture of icosahedral model quasicrystals: A molecular dynamics study
F. Rösch, Ch. Rudhart, J. Roth +2
Ebert et al. [Phys. Rev. Lett. 77, 3827 (1996)] have fractured icosahedral Al-Mn-Pd single crystals in ultrahigh vacuum and have investigated the cleavage planes in-situ by scannin…
Non-linear generalized elasticity of icosahedral quasicrystals
M. Ricker, H. -R. Trebin
Quasicrystals can carry, in addition to the classical phonon displacement field, a phason displacement field, which requires a generalized theory of elasticity. In this paper, the…
Elastic theory of icosahedral quasicrystals - application to straight dislocations
M. Ricker, J. Bachteler, H. -R. Trebin
In quasicrystals, there are not only conventional, but also phason displacement fields and associated Burgers vectors. We have calculated approximate solutions for the elastic fiel…
Crack propagation in quasicrystals
R. Mikulla, J. Stadler, F. Krul +2
Crack propagation is studied in a two dimensional decagonal model quasicrystal. The simulations reveal the dominating role of highly coordinated atomic environments as structure in…
Elastic Green's Function of Icosahedral Quasicrystals
J. Bachteler, H. -R. Trebin
The elastic theory of quasicrystals considers, in addition to the normal displacement field, three phason degrees of freedom. We present an approximative solution for the elastic G…
Dislocations in quasicrystals and their interaction with cluster-like obstacles
R. Mikulla, P. Gumbsch, H. -R. Trebin
A dislocation moving through a quasicrystal is leaving in its wake a fault denoted phason wall. For a two-dimensional model quasicrystal the disregistry energy of this phason wall…