Analysis of boundary conditions for crystal defect atomistic simulations

DOI10.1007/s00205-016-1019-6zbMath1358.35187arXiv1306.5334OpenAlexW1755818662WikidataQ59468953 ScholiaQ59468953MaRDI QIDQ338109

Alexander V. Shapeev, Christoph Ortner, Virginie Ehrlacher

Publication date: 4 November 2016

Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1306.5334

zbMATH Keywords

elasticityboundary conditionsequilibriumnumerical simulationsdislocationsmultiscale methodsatomistic minimisation problematomistic-to-continuum couplingCauchy-Born modelcrystal defectsregularity estimates

Mathematics Subject Classification ID

Smoothness and regularity of solutions to PDEs (35B65) Classical linear elasticity (74B05) Nonlinear elasticity (74B20) Crystalline structure (74E15) Fracture and damage (74R99) PDEs in connection with mechanics of deformable solids (35Q74)

Related Items (42)

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Cites Work

• Unnamed Item
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• Unnamed Item
• Analysis of blended atomistic/continuum hybrid methods
• Analysis of boundary conditions for crystal defect atomistic simulations
• Existence and stability of a screw dislocation under anti-plane deformation
• Formulation and optimization of the energy-based blended quasicontinuum method
• A bridging domain method for coupling continua with molecular dynamics
• Theory-based benchmarking of the blended force-based quasicontinuum method
• Metastability and dynamics of discrete topological singularities in two dimensions: a \(\Gamma\)-convergence approach
• Cauchy-Born rule and the stability of crystalline solids: Static problems
• A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
• From molecular models to continuum mechanics
• A possible homogenization approach for the numerical simulation of periodic microstructures with defects
• Justification of the Cauchy-Born approximation of elastodynamics
• An adaptive finite element approach to atomic-scale mechanics. -- The quasicontinuum method
• Discrete crystal elasticity and discrete dislocations in crystals
• Atomistic/Continuum Blending with Ghost Force Correction
• The role of the patch test in 2D atomistic-to-continuum coupling methods
• On the stability of Bravais lattices and their Cauchy–Born approximations
• MATHEMATICAL MODELING OF POINT DEFECTS IN MATERIALS SCIENCE
• Introduction to Elasticity Theory for Crystal Defects
• Consistent Energy-Based Atomistic/Continuum Coupling for Two-Body Potentials in One and Two Dimensions
• Consistent Energy-Based Atomistic/Continuum Coupling for Two-Body Potentials in Three Dimensions
• Analysis of patch-test consistent atomistic-to-continuum coupling with higher-order finite elements
• Construction and Sharp Consistency Estimates for Atomistic/Continuum Coupling Methods with General Interfaces: A Two-Dimensional Model Problem
• Analysis of Stable Screw Dislocation Configurations in an Antiplane Lattice Model
• Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
• On Atomistic-to-Continuum Couplings without Ghost Forces in Three Dimensions
• Atomistic-to-continuum coupling
• QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing

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