Overlapping Finite Elements and Molecular Dynamics

2D grain boundary simulation using GrainBreaker 3D grain boundary simulation using GrainBreaker OFEMD simulation which fills a whole FEM mesh A cylinder of atoms surrounding a triple junction of grains

OFEMD is a flexible tool for running molecular dynamics simulations using Digital Material within a finite element mesh. OFEMD can perform molecular dynamics simulations with any geometry and a variety of materials and dynamical algorithms. It retrieves geometry information from a remote XML repository by sending an XQuery to a webservice. The user has the option to decorate the entire mesh or a variety of features within the mesh. OFEMD can feed back to larger scale, continuum simulations in four ways: with decision making information, such as at a triple junction of grains, grain boundary cohesive laws, crack initialization, and overall comparison for small scale continuum simulations.

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MDWebServices contains both OFEMD and GrainBreaker (a more specialized set of python classes for running 2D or 3D grain boundary fracture simulations). It depends on DigitalMaterial, FemLib, and two extra python classes for FemLib, provided below. This code is offered as is, without warranty, and without any promise of suitability for any particular purpose. The status of the code is unmaintained.

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