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Classical interaction potentials for diverse materials from ab initio data: a review of potfit

Peter Brommer, Alexander Kiselev, Daniel Schopf, Philipp Beck, Johannes Roth and Hans-Rainer Trebin, Modelling Simul. Mater. Sci. Eng. 23 074002 (2015). doi:10.1088/0965-0393/23/7/074002

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 open source code potfit . Here, we present a review of the method and describe the main features of the code. Particular emphasis is placed on the features added since the initial release: interactions represented by analytical functions, differential evolution as optimization method, and a greatly extended set of interaction models. Beyond the initially present pair and embedded-atom method potentials, potfit can now also optimize angular dependent potentials, charge and dipolar interactions, and electron-temperature-dependent potentials. We demonstrate the functionality of these interaction models using three example systems: phonons in type I clathrates, fracture of α-alumina, and laser-irradiated silicon

Fri 18 Sep 2015, 13:42 | Tags: pbrommer

Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene

Alexander J. Marsden, Peter Brommer, James J. Mudd, M. Adam Dyson, Robert Cook, María Asensio, Jose Avila, Ana Levy, Jeremy Sloan, David Quigley, Gavin R. Bell, and Neil R. Wilson, Nano Research (2015). doi: 10.1007/s12274-015-0768-0

Covalent functionalization of graphene offers opportunities for tailoring its properties and is an unavoidable consequence of some graphene synthesis techniques. However, the changes induced by the functionalization are not well understood. By using atomic sources to control the extent of the oxygen and nitrogen functionalization, we studied the evolution in the structure and properties at the atomic scale. Atomic oxygen reversibly introduces epoxide groups whilst, under similar conditions, atomic nitrogen irreversibly creates diverse functionalities including substitutional, pyridinic, and pyrrolic nitrogen. Atomic oxygen leaves the Fermi energy at the Dirac point (i.e., undoped), whilst atomic nitrogen results in a net n-doping; however, the experimental results are consistent with the dominant electronic effect for both being a transition from delocalized to localized states, and hence the loss of the signature electronic structure of graphene.

Mon 20 Jul 2015, 11:03 | Tags: pbrommer

Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

Mickaël Trochet, Laurent Karim Béland, Jean-François Joly, Peter Brommer, and Normand Mousseau, Phys. Rev. B 91, 224106 (2015). doi:10.1103/PhysRevB.91.224106

We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. This study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.

Thu 18 Jun 2015, 11:51 | Tags: pbrommer

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