Traction boundary conditions for molecular static simulations
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Publication:2308596
DOI10.1016/J.CMA.2016.05.002zbMATH Open1439.82012arXiv1503.03555OpenAlexW1808985114MaRDI QIDQ2308596FDOQ2308596
Authors: Xiantao Li, Jianfeng Lu 
Publication date: 3 April 2020
Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)
Abstract: 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.
Full work available at URL: https://arxiv.org/abs/1503.03555
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Molecular, statistical, and kinetic theories in solid mechanics (74A25) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)
Cites Work
- On the limited memory BFGS method for large scale optimization
- Title not available (Why is that?)
- Title not available (Why is that?)
- Cauchy-Born rule and the stability of crystalline solids: Static problems
- Absorbing Boundary Conditions for the Numerical Simulation of Waves
- Coupling of atomistic and continuum simulations using a bridging scale decomposition.
- Title not available (Why is that?)
- MultiScale Modeling of Physical Phenomena: Adaptive Control of Models
- An adaptive strategy for the control of modeling error in two-dimensional atomic-to-continuum coupling simulations
- A dynamic atomistic--continuum method for the simulation of crystalline materials
- Convergence of a Force-Based Hybrid Method in Three Dimensions
- Atomistic-to-continuum coupling
- A Green's function approach to deriving non‐reflecting boundary conditions in molecular dynamics simulations
- A unified interpretation of stress in molecular systems
- Title not available (Why is that?)
- Absorbing Boundary Conditions for Difference Approximations to the Multi-Dimensional Wave Equation
- Construction and Sharp Consistency Estimates for Atomistic/Continuum Coupling Methods with General Interfaces: A Two-Dimensional Model Problem
- Asymptotic expansions of lattice Green's functions
- Multiscale plasticity modeling: Coupled atomistics and discrete dislocation mechanics
- Molecular dynamics boundary conditions for regular crystal lattices
- Domain reduction method for atomistic simulations
- Ghost forces and spurious effects in atomic-to-continuum coupling methods by the Arlequin approach
- Numerical strategy for unbiased homogenization of random materials
- Phonon absorbing boundary conditions for molecular dynamics
- An atomistic-based boundary element method for the reduction of molecular statics models
- On the stability of boundary conditions for molecular dynamics
- Stability of a force-based hybrid method with planar sharp interface
Cited In (4)
- Numerical boundary treatment for shock propagation in the fractional KdV-Burgers equation
- Accurate boundary treatment for Riesz space fractional diffusion equations
- Variational boundary conditions for molecular dynamics simulations: treatment of the loading condition
- Existence and convergence of solutions of the boundary value problem in atomistic and continuum nonlinear elasticity theory
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