Traction boundary conditions for molecular static simulations

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2016-08-15

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Abstract

© 2016 Elsevier B.V.This paper presents a consistent approach to prescribe traction boundary conditions in atomistic models. Due to the typical multiple-neighbor interactions, finding an appropriate boundary condition that models a desired traction is a non-trivial task. We first present a one-dimensional example, which demonstrates how such boundary conditions can be formulated. We further analyze the stability, and derive its continuum limit. We also show how the boundary conditions can be extended to higher dimensions with an application to a dislocation dipole problem under shear stress.

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Published Version (Please cite this version)

10.1016/j.cma.2016.05.002

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Li, X, and J Lu (2016). Traction boundary conditions for molecular static simulations. Computer Methods in Applied Mechanics and Engineering, 308. pp. 310–329. 10.1016/j.cma.2016.05.002 Retrieved from https://hdl.handle.net/10161/14101.

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Lu

Jianfeng Lu

Professor of Mathematics

Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science, machine learning, and other related fields.

More specifically, his current research focuses include:
High dimensional PDEs; generative models and sampling methods; control and reinforcement learning; electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis.


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