Overview of interatomic potentials

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Abstract

In this report an overview on interatomic potentials is given. This overview is by no means complete and it has merely the intention to give the reader an idea of where interatomic potentials come from, as well as to provide the basic ideas behind some commonly used methods for deriving interatomic potentials for molecular dynamics applications. We start by giving a short introduction about the concept of interatomic potential in the framework of quantum mechanics, followed by a short description of commonly used methods for deriving semi-empirical interatomic potentials. After some short theoretical notions on each method, some practical parameterizations of commonly used potentials are given, including very recent ones. An effort has been made to classify existing approaches within a rational and consequent scheme, which is believed to be of use for a thorough comprehension of the topic. Although these approaches can be used in a variety of different materials, we will only discuss the practical cases of metals. Following this, some widespread ad hoc modification of the general methods are discussed. The report is concluded by a generalization of the methods to multi-component materials, in particular metallic alloys.

Details

Original languageEnglish
PublisherSCK CEN - Belgian Nuclear Research Center
Number of pages25
Volume1
Edition1
Publication statusPublished - 25 Nov 2005

Publication series

NameSCK•CEN Reports
PublisherStudiecentrum voor Kernenergie
No.BLG-1022

Keywords

  • Potential, EAM, Tight Binding, Finnis Sinclair, MEAM, EDM

ID: 347093