EU Regional School - Phillpot Seminar

Location: AICES Seminar Room 115, 1st floor, Schinkelstr. 2, 52062 Aachen

Prof. Dr. Simon R. Phillpot - Classical Interatomic Potentials for Moilecular Dynamics Simulations: Recent Advances and Challenges

University of Florida, USA
 

Abstract

The remarkable increasing in computing power and rapid advances in simulation methodologies over the last three decades have led to computer simulation becoming a third approach, complementary to experiment and theory, to exploring materials systems. Molecular Dynamics (MD) simulation is the dominant method for the simulation of complex microstructures and dynamical effects with atomic-scale resolution.

This presentation offers a brief introduction to MD methods and then focuses in on the interatomic potential. The interatomic potential is a mathematical description of the interactions among the atoms and ions in the system and thus defines the material being simulated. To provide a foundation, we review some of the standard interatomic potentials for metals, ceramics and covalently-bonded materials. We then focus on recent developments in the area of reactive potentials that can describe materials systems in which metal, ionic and covalent bonding coexist. Specifically, we present details of the Charge Optimized Many Body (COMB) potential formalism and its applications to a number of materials systems. Finally, we address the issue of the development of interatomic potentials. Currently, this is a black art: it can take a skilled researcher many months to develop a potential for a single system. We present a new paradigm for the rational design of interatomic potentials that will greatly accelerate their development and offer a number of other advantages over standard approaches.