Publication

Consistent Energy-Based Atomistic/Continuum Coupling For Two-Body Potentials In Three Dimensions

2012
Journal Articles

Abstract

Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled energy whose minimizers are free from uncontrollable errors on the atomistic/continuum interface. In this paper a consistent coupling in three dimensions is proposed. The main achievement of this work is in identifying and efficiently treating a modified Cauchy-Born continuum model which can be coupled to the exact atomistic model. The convergence and stability of the method is confirmed with numerical tests.

Official source

https://infoscience.epfl.ch/entities/publication/7d33c272-baf0-4853-bc7a-7fc68c145700

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2012
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/7d33c272-baf0-4853-bc7a-7fc68c145700

About this result

Related concepts (20)

Force field (chemistry)

In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.

Interatomic potential

Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.

Molecular mechanics

Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.

Related publications (6)

Consistent Energy-Based Atomistic/Continuum Coupling For Two-Body Potentials In Three Dimensions

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