Berlin 2005 – scientific programme

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CPP: Chemische Physik und Polymerphysik

CPP 29: POSTER: Polymer physics

CPP 29.57: Poster

Tuesday, March 8, 2005, 16:30–18:30, Poster TU D

A program package for the development of reactive bond-order potentials — •Paul Erhart and Karsten Albe — TU Darmstadt, Institut für Materialwissenschaft, Petersenstraße 23, 64287 Darmstadt

The bond-order formalism due to Abell, Tersoff and Brenner has turned out to be a very successful and reliable scheme for the development of reactive interatomic potentials. In the past, parameterizations for a number of systems have been generated including pure metals and semiconductors as well as metal-carbides and group IV, III-V and II-VI compound semiconductors. We have developed the program package pontifix/pinguin which provides a simple interface for the generation of new parameterizations. It comprises two modules: pontifix can be run from the command line and contains the core functionality of the package; pinguin provides a graphical interface based on the GTK library which allows to run pontifix interactively. The underlying principle has been successfully employed in a number of foregoing studies. The user is requested to provide a set of data comprising the cohesive energies and bond lengths for a number of structures and at least one complete set of elastic constants for one of these structures. Based on the weights given to each of these properties the code optimizes the parameter set(s) using the Levenberg-Marquardt least-squares minimization algorithm. The program allows to fit several parameter sets simultaneously. Recently, pontifix has been applied in the development of bond-order potentials for W-C and Zn-O. The pontifix/pinguin program package is freely accessible for researchers in academic environments.