相关论文: A One-Dimensional Symmetric Force-Based Blending M…

We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Near the defect core the method employs a potential-based atomistic model, which enables accurate simulation of the…

Force-based multiphysics coupling methods have become popular since they provide a simple and efficient coupling mechanism, avoiding the difficulties in formulating and implementing a consistent coupling energy. They are also the only known…

A methodology for handling block-to-block coupling of nonconforming, multiblock summation-by-parts finite difference methods is proposed. The coupling is based on the construction of projection operators that move a finite difference grid…

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…

The aim of hybrid methods in simulations is to communicate regions with disparate time and length scales. Here, a fluid described at the atomistic level within an inner region P is coupled to an outer region C described by continuum fluid…

In this paper we construct energy based numerical methods free of ghost forces in three dimensional lattices arising in crystalline materials. The analysis hinges on establishing a connection of the coupled system to conforming finite…

We develop and analyze an optimization-based method for the coupling of a static peri-dynamic (PD) model and a static classical elasticity model. The approach formulates the coupling as a control problem in which the states are 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…

A sharp stability analysis of atomistic-to-continuum coupling methods is essential for evaluating their capabilities for predicting the formation and motion of lattice defects. We formulate a simple one-dimensional model problem and give a…

We developed a new self-adjoint, consistent, and stable coupling strategy for nonlocal diffusion models, inspired by the quasinonlocal atomistic-to-continuum method for crystalline solids. The proposed coupling model is coercive with…

We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interactions on the 2D triangular lattice, we show that patch test…

A previously-developed hybrid particle-continuum method [J. B. Bell, A. Garcia and S. A. Williams, SIAM Multiscale Modeling and Simulation, 6:1256-1280, 2008] is generalized to dense fluids and two and three dimensional flows. The scheme…

Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…

This series of papers is devoted to the formulation and the approximation of coupling problems for nonlinear hyperbolic equations. The coupling across an interface in the physical space is formulated in term of an augmented system of…

We consider an atomistic model defined through an interaction field satisfying a variational principle, and can therefore be considered a toy model of (orbital free) density functional theory. We investigate atomistic-to-continuum coupling…

Peridynamics (PD) is widely used to simulate structural failure. However, PD models are time-consuming. To improve the computational efficiency, we developed an adaptive coupling model between PD and classical continuum mechanics (PD-CCM)…

In this work, we developed a bond-based cohesive peridynamics model (CPDM) and apply it to simulate inelastic fracture by using the meso-scale Xu-Needleman cohesive potential . By doing so, we have successfully developed a bond-based…

We analyze a force-based quasicontinuum approximation to a one-dimensional system of atoms that interact by a classical atomistic potential. This force-based quasicontinuum approximation is derived as the modification of an energy-based…

Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this reason, and due to their algorithmic simplicity, force-based…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…