Molecular dynamics boundary conditions for regular crystal lattices

DOI10.1016/J.CMA.2003.12.012MaRDI QIDQ704523zbMATH OpenOpenAlexFDO

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

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)

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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.

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(44)

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• Bridging scale simulation of lattice fracture using enriched space-time finite element method
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• On multiscale non-equilibrium molecular dynamics simulations
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• Dynamics of steps along a martensitic phase boundary. II: Numerical simulations
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• 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
• Multiscale boundary conditions in crystalline solids: theory and application to nanoindentation
• A Green's function approach to deriving non‐reflecting boundary conditions in molecular dynamics simulations
• 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
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• An introduction to computational nanomechanics and materials
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• Shell: A code for lattice dynamics and structure optimisation of ionic crystals
• 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
• A multiscale coupling method for the modeling of dynamics of solids with application to brittle cracks
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