Analysis of blended atomistic/continuum hybrid methods
The paper presents a comprehensive error analysis of both energy-based and force-based atomistic-to-continuum (a/c) couplings of blending type, which forms the theoretical background for the optimized formulations. The paper considers the energy-based (B-QCE) and force-based (B-QCF) quasi-continuum schemes, respectively. There are three key difficulties in extending the 1D analysis to 2D and 3D: energy-norm consistency, stability, and mesh coarsening. Due to existence of a gap between the theoretical understanding of a/c schemes in 1D and in many dimensions, the paper establishes rigorously the consistency and stability of the B-QCE and B-QCF methods in a practical setting incorporating defects and mesh coarsening. The only conceptual assumption made in the analysis is the existence of a stable atomistic equilibrium containing a defect. In the case of non-uniform meshes, sharp consistency error estimates are established and a new technique based on a three-scale expansion is developed to prove stability of the B-QCE and B-QCF schemes. First, an atomistic model for a defect (for a point defect or screw dislocation) in a homogeneous crystalline environment is reviewed, which formulates the ``exact problem, approximated using a/c blending schemes. Given the existence of a strongly stable equilibrium, its regularity is estimated away from the defect core. The approximation of the atomistic model using a hybrid a/c description is attained in three steps: (i) the infinite domain is replaced by the finite computational domain, (ii) in those parts of the domain, where the Cauchy-Born approximation has sufficient accuracy, the atomistic model is replaced by the Cauchy-Born model, (iii) strains are restricted to a coarse-grained finite element space. The coupling between the atomistic and continuum models is achieved using a blending formulation. As a result, the first error analysis of a/c coupling schemes is ``complete in the sense that it covers general interatomic potentials, accommodates atomistic solutions containing defects and requires no assumption on the atomistic solution beyond its stability. Then, the main steps and ideas, employed in the proof of the main results, are presented and key intermediate results are stated. The adopted analytical framework is similar to that of finite element methods for regular nonlinear PDE, employing quasi-best approximation consistency and stability. To prove consistency, ``weak forms of the atomistic are applied as and the B-QC formulations that are local in the test function gradient. The first Piola-Kirchoff stresses are derived for the models and their discrepancy is estimated in terms of the local regularity of the underlying strains. This analysis is based on the atomistic stress function closely related to Hardy stress. The obtained B-QCF stability result is similar to the B-QCE stability result. Then the proofs of interpolation and approximation results are presented. Finally, the consistency and stability proofs are discussed.
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- Analysis of energy-based blended quasi-continuum approximations
- Force-based atomistic/continuum blending for multilattices
- Formulation and optimization of the energy-based blended quasicontinuum method
- Sharp stability estimates for the force-based quasicontinuum approximation of homogeneous tensile deformation
- (In-)stability and stabilization of QNL-type atomistic-to-continuum coupling methods
- A bridging domain method for coupling continua with molecular dynamics
- An optimization-based atomistic-to-continuum coupling method
- Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
- Analysis of blended atomistic/continuum hybrid methods
- Analysis of boundary conditions for crystal defect atomistic simulations
- Analysis of energy-based blended quasi-continuum approximations
- Atomistic-to-continuum coupling
- Bridging methods for atomistic-to-continuum coupling and their implementation
- Bridging scale methods for nanomechanics and materials
- Computational analysis of modeling error for the coupling of particle and continuum models by the Arlequin method
- Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force
- Consistent energy-based atomistic/continuum coupling for two-body potentials in one and two dimensions
- Convergence of a Force-Based Hybrid Method in Three Dimensions
- Error estimates for some quasi-interpolation operators
- Existence and stability of a screw dislocation under anti-plane deformation
- Finite element analysis of Cauchy-Born approximations to atomistic models
- Formulation and optimization of the energy-based blended quasicontinuum method
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- Justification of the Cauchy-Born approximation of elastodynamics
- On Atomistic-to-Continuum Coupling by Blending
- On the application of the Arlequin method to the coupling of particle and continuum models
- On the stability of bravais lattices and their Cauchy-Born approximations
- Positive definiteness of the blended force-based quasicontinuum method
- Quasi-Interpolation and A Posteriori Error Analysis in Finite Element Methods
- Racine carrée d'une fonction différentiable
- Sharp stability estimates for the force-based quasicontinuum approximation of homogeneous tensile deformation
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- Stability, instability, and error of the force-based quasicontinuum approximation
- The role of the patch test in 2D atomistic-to-continuum coupling methods
- The spectrum of the force-based quasicontinuum operator for a homogeneous periodic chain
- Theory of dislocations
- Theory-based benchmarking of the blended force-based quasicontinuum method
- Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics: the convex case
- Force-based atomistic/continuum blending for multilattices
- Thermodynamic limit of the transition rate of a crystalline defect
- Sharp stability estimates for the force-based quasicontinuum approximation of homogeneous tensile deformation
- Atomistic/continuum blending with ghost force correction
- Analysis of an optimization-based atomistic-to-continuum coupling method for point defects
- Stability of a force-based hybrid method with planar sharp interface
- There is no pointwise consistent quasicontinuum energy
- The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach
- Blending Methods for Coupling Atomistic and Continuum Models
- Error analysis for momentum conservation in atomic-continuum coupled model
- Analysis of energy-based blended quasi-continuum approximations
- Analysis of patch-test consistent atomistic-to-continuum coupling with higher-order finite elements
- Analysis of blended atomistic/continuum hybrid methods
- A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
- Blended force-based atomistic-continuum coupling method for the model adaptivity of a Frenkel-Kontorova model
- Analysis of boundary conditions for crystal defect atomistic simulations
- On Atomistic-to-Continuum Coupling by Blending
- Approximation of crystalline defects at finite temperature
- Discrete atomic and smeared continuum modelling for static analysis
- Formulation and optimization of the energy-based blended quasicontinuum method
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- A posteriori error estimates for adaptive QM/MM coupling methods
- A posteriori error estimate and adaptive mesh refinement algorithm for atomistic/continuum coupling with finite range interactions in two dimensions
- Blended ghost force correction method for 3D crystalline defects
- Sharp uniform convergence rate of the supercell approximation of a crystalline defect
- A posteriori error control for three typical force-based atomistic-to-continuum coupling methods for an atomistic chain
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- (In-)stability and stabilization of QNL-type atomistic-to-continuum coupling methods
- An atomistic/continuum coupling method using enriched bases
- Accuracy of quasicontinuum approximations near instabilities
- Efficient a posteriori error control of a concurrent multiscale method with sharp interface for crystalline defects
- A theoretical case study of the generalization of machine-learned potentials
- Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
- A one-dimensional symmetric-force-based blending method for atomistic-to-continuum coupling
- A priori error analysis of two force-based atomistic/continuum models of a periodic chain
- A posteriori analysis and adaptive algorithms for blended type atomistic-to-continuum coupling with higher-order finite elements
- Adaptive quasicontinuum methods and simulations for crystal defects with a theory based unified a posteriori error estimate
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