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Interatomic potential development

Research output: Chapter in Book/Report/Conference proceedingChapter

Original languageEnglish
Title of host publicationComprehensive Nuclear Materials
EditorsRJM Konings
Place of PublicationAMSTERDAM
PublisherElsevier Science Limited
Number of pages25
ISBN (Print)978-008056033-5
Publication statusPublished - 2012


Molecular dynamics and kinetic Monte Carlo rely on models for energies of particular atomic arrangements: the interatomic potential. These methods are entirely dependent on the accuracy of these potentials. This chapter reviews the theory behind interatomic potentials for transition metals and alloys, magnetic, covalent, and ionic materials. We explain the mathematical constraints on pairwise forcefield which make them fail for real materials. We then cover approximate electronic structure methods (nearly free electron, tight binding, and atomic orbitals) and show how they can be parameterized to remove electronic degrees of freedom, giving appropriate forms for interatomic potentials. Finally, we present some examples. © 2012 Elsevier Ltd All rights reserved.

    Research areas

  • Elasticity, Embedded atom method, Interatomic potential, Iron, Kinetic Monte Carlo, Magnetism, Molecular dynamics, Nuclear materials, Radiation damage, Self-interstitials, Shell model, Steel, Transition metals, Uranium dioxide, Vacancies

ID: 11415595