Related papers: Analysis of an optimization-based atomistic-to-con…
We present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the coupling of the atomistic and continuum models as a constrained optimization problem with virtual Dirichlet controls on the…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
A common observation from an atomistic to continuum coupling method is that the error is often generated and concentrated near the interface, where the two models are combined. In this paper, a new method is proposed to suppress the error…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
Adaptive atomistic/continuum (a/c) coupling method is an important method for the simulation of material and atomistic systems with defects to achieve the balance of accuracy and efficiency. Residual based a posteriori error estimator is…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
The efficient and accurate simulation of material systems with defects using atomistic- to-continuum (a/c) coupling methods is a topic of considerable interest in the field of computational materials science. To achieve the desired balance…
Atomistic/continuum coupling methods aim to achieve optimal balance between accuracy and efficiency. Adaptivity is the key for the efficient implementation of such methods. In this paper, we carry out a rigorous a posteriori analysis of the…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We combine the ideas of atomistic/continuum energy blending and ghost force correction to obtain an energy-based atomistic/continuum coupling scheme which has, for a range of benchmark problems, the same convergence rates as optimal…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
We present an optimization-based coupling method for local and nonlocal continuum models. Our approach couches the coupling of the models into a control problem where the states are the solutions of the nonlocal and local equations, the…
We formulate a patch test consistent atomistic-to-continuum coupling (a/c) scheme that employs a second-order (potentially higher-order) finite element method in the material bulk. We prove a sharp error estimate in the energy-norm, which…
We formulate an atomistic-to-continuum coupling method based on blending atomistic and continuum forces. Our precise choice of blending mechanism is informed by theoretical predictions. We present a range of numerical experiments studying…