Database optimization for empirical interatomic potential models
نویسندگان
چکیده
منابع مشابه
Interatomic Potential Models for Nanostructures
Over the last decade, nanoscience and nanotechnology [1–4] have emerged as two of the pillars of the research that will lead us to the next industrial revolution [5] and, together with molecular biology and information technology, will map the course of scientific and technological developments in the 21st century. This progress has been largely due to the development of sophisticated theoretic...
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A simple many-body interatomic potential is proposed. This is an empirical extension of the embedded-atom method (EAM). The EAM models the lattice energy and elastic compressibility using a pair interaction plus a many-body term. It does not include any contribution of many-body terms to the crystal elastic shear. This contribution is included in the model developed here. It implies a simplifie...
متن کاملEmpirical interatomic potentials optimized for phonon properties
Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of accurate empirical interatomic potentials for different systems. As a result, this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling techniques. Here, we present a ...
متن کاملComparison of thermal properties predicted by interatomic potential models
We report melting points and other thermal properties of several semiconducting and metallic elements as they are modelled by different empirical interatomic potential models, including Stillinger-Weber (SW), embedded-atommethod (EAM), Finnis-Sinclair (FS) and modified-embedded-atom-method (MEAM). The state-of-the-art free energy methods are used to determine the melting points of these models ...
متن کاملEnvironment-dependent interatomic potential for bulk silicon
We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through...
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ژورنال
عنوان ژورنال: Modelling and Simulation in Materials Science and Engineering
سال: 2015
ISSN: 0965-0393,1361-651X
DOI: 10.1088/0965-0393/23/6/065011