Dynamic coupling of a finite element solver to large-scale atomistic simulations

We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that follows the geometry defined by atomistic data. On this mesh, different multiphysics problems can be solved to obtain distributions of physical quantities of interest, which can be fed back to the atomistic system. The simulation flow is optimized to maximize computational efficiency while maintaining good accuracy. This is achieved by providing the modules for a) optimization of the density of the generated mesh according to requirements of a specific geometry and b) efficient extension of the finite element domain without a need to extend the atomistic one. Our method is organized as an open-source C++ code. In the current implementation, an efficient Laplace equation solver for calculation of electric field distribution near rough atomistic surface demonstrates the capability of the suggested approach.Peer reviewedPeer reviewe

Atomistic-continuum multiscale modelling of magnetisation dynamics at non-zero temperature

In this article, a few problems related to multiscale modelling of magnetic materials at finite temperatures and possible ways of solving these problems are discussed. The discussion is mainly centred around two established multiscale concepts: the partitioned domain and the upscaling-based methodologies. The major challenge for both multiscale methods is to capture the correct value of magnetisation length accurately, which is affected by a random temperature-dependent force. Moreover, general limitations of these multiscale techniques in application to spin systems are discussed.Comment: 30 page

The 1999 Center for Simulation of Dynamic Response in Materials Annual Technical Report

Introduction: This annual report describes research accomplishments for FY 99 of the Center for Simulation of Dynamic Response of Materials. The Center is constructing a virtual shock physics facility in which the full three dimensional response of a variety of target materials can be computed for a wide range of compressive, ten- sional, and shear loadings, including those produced by detonation of energetic materials. The goals are to facilitate computation of a variety of experiments in which strong shock and detonation waves are made to impinge on targets consisting of various combinations of materials, compute the subsequent dy- namic response of the target materials, and validate these computations against experimental data