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Development of an Optimization-Based Atomistic-to-Continuum Coupling Method
Derek Olson, Pavel Bochev, Mitchell Luskin +1
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 accu…
(In-)Stability and Stabilisation of QNL-Type Atomistic-to-Continuum Coupling Methods
Christoph Ortner, Alexander Shapeev, Lei Zhang
We study the stability of ghost force-free energy-based atomistic-to-continuum coupling methods. In 1D we essentially complete the theory by introducing a universally stable a/c co…
Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations
V. Ehrlacher, C. Ortner, A. V. Shapeev
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding t…
An Optimization-Based Atomistic-to-Continuum Coupling Method
Derek Olson, Pavel Bochev, Mitchell Luskin +1
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 o…
Theory-based Benchmarking of the Blended Force-Based Quasicontinuum Method
Xingjie Helen Li, Mitchell Luskin, Christoph Ortner +1
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 predict…