Topic
Interatomic potential
About: Interatomic potential is a research topic. Over the lifetime, 3822 publications have been published within this topic receiving 111118 citations.
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IBM1
TL;DR: In this article, a general form for an empirical interatomic potential for multicomponent systems is proposed, which interpolates between potentials for the respective elements to treat heteronuclear bonds.
Abstract: A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
3,117 citations
TL;DR: A class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations, are introduced.
Abstract: We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.
1,923 citations
IBM1
TL;DR: An empirical interatomic potential is introduced, which gives a convenient and relatively accurate description of the structural properties and energetics of carbon, including elastic properties, phonons, polytypes, and defects and migration barriers in diamond and graphite.
Abstract: An empirical interatomic potential is introduced, which gives a convenient and relatively accurate description of the structural properties and energetics of carbon, including elastic properties, phonons, polytypes, and defects and migration barriers in diamond and graphite. The potential is applied to study amorphous carbon formed in three different ways. Two resulting structures are similar to experimental $a\ensuremath{-}\mathrm{C}$, but another more diamondlike form has essentially identical energy. The liquid is also found to have unexpected properties.
1,589 citations
IBM1
TL;DR: In this paper, an alternative parametrization is given for a previous empirical interatomic potential for silicon, designed to more accurately reproduce the elastic properties of silicon, which were poorly described in the earlier potential.
Abstract: An alternative parametrization is given for a previous empirical interatomic potential for silicon. The new potential is designed to more accurately reproduce the elastic properties of silicon, which were poorly described in the earlier potential. The properties of liquid Si are also improved, but energies of surfaces are less accurate. Detailed tests of the new potential are described.
1,273 citations
IBM1
TL;DR: An empirical interatomic potential for covalent systems is proposed, incorporating bond order in an intuitive way, and a model for Si accurately describes bonding and geometry for may structures, including highly rebonded surfaces.
Abstract: An empirical interatomic potential for covalent systems is proposed, incorporating bond order in an intuitive way. The potential has the form of a Morse pair potential, but with the bond-strength parameter depending upon local environment. A model for Si accurately describes bonding and geometry for may structures, including highly rebonded surfaces.
1,134 citations