Molecular dynamics boundary conditions for regular crystal lattices

DOI10.1016/J.CMA.2003.12.012zbMATH Open1079.74526OpenAlexW2168798948MaRDI QIDQ704523FDOQ704523

Authors: G. J. Wagner, Wing K. Liu, Eduard G. Karpov 

Publication date: 13 January 2005

Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cma.2003.12.012

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zbMATH Keywords

Boundary conditionsMolecular dynamicsGeneralized Langevin equationMultiple scale simulations

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Crystalline structure (74E15)

Cites Work

• Coupling of atomistic and continuum simulations using a bridging scale decomposition.
• Numerical Inversion of Laplace Transforms Using Laguerre Functions
• Numerical inversion of the Laplace transform: a survey and comparison of methods
• On static analysis of finite repetitive structures by discrete Fourier transform.

Cited In (44)

• Matching boundary conditions for lattice dynamics
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• Traction boundary conditions for molecular static simulations
• Adaptive generalized mathematical homogenization framework for nanostructured materials
• A mesoscopic bridging scale method for fluids and coupling dissipative particle dynamics with continuum finite element method
• An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations
• Bridging scale simulation of lattice fracture using enriched space-time finite element method
• Multiscale modeling of the dynamics of solids at finite temperature
• A temperature equation for coupled atomistic/continuum simulations
• A spectral multiscale method for wave propagation analysis: atomistic-continuum coupled simulation
• A pseudo-spectral multiscale method: interfacial conditions and coarse grid equations
• Domain reduction method for atomistic simulations
• Stable absorbing boundary conditions for molecular dynamics in general domains
• Time dependent velocity autocorrelation functions of clusters with cyclic boundary conditions
• On multiscale non-equilibrium molecular dynamics simulations
• Artificial boundary conditions for out-of-plane motion in penta-graphene
• Title not available (Why is that?)
• Artificial boundary conditions for atomic simulations of face-centered-cubic lattice
• Dynamics of steps along a martensitic phase boundary. II: Numerical simulations
• Coupling of atomistic and continuum simulations using a bridging scale decomposition.
• On the stability of boundary conditions for molecular dynamics
• Variational boundary conditions for molecular dynamics simulations: treatment of the loading condition
• Algorithms for bridging scale method parameters
• Selective damping method for the weak-Arlequin coupling of molecular dynamics and finite element method
• A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: formulation and testing
• A Green's function approach to deriving non‐reflecting boundary conditions in molecular dynamics simulations
• Multiscale boundary conditions in crystalline solids: theory and application to nanoindentation
• Anomalous strain energy transformation pathways in mechanical metamaterials
• Space reduction for linear systems with local symmetry
• A coupling atomistic-continuum approach for modeling mechanical behavior of nano-crystalline structures
• A micromorphic model for the multiple scale failure of heterogeneous materials
• A damping boundary condition for coupled atomistic-continuum simulations
• An introduction to computational nanomechanics and materials
• An introduction and tutorial on multiple-scale analysis in solids
• Coarse-graining molecular dynamics models using an extended Galerkin projection method
• A concurrent multiscale method based on smoothed molecular dynamics for large-scale parallel computation at finite temperature
• Shell: A code for lattice dynamics and structure optimisation of ionic crystals
• A multiscale coupling method for the modeling of dynamics of solids with application to brittle cracks
• Semi-analytical solution for the generalized absorbing boundary condition in molecular dynamics simulations
• Three-dimensional bridging scale analysis of dynamic fracture
• Bridging scale methods for nanomechanics and materials
• Multiscale modeling of nano/micro systems by a multiscale continuum field theory
• A non-equilibrium multiscale simulation of shock wave propagation
• An adaptive concurrent multiscale method for the dynamic simulation of dislocations

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