arXiv subjects

Derek Olson

Publications and source records attributed to Derek Olson.

7 recordsLinked to original sources

arXiv2019

Theoretical Study of Elastic Far-Field Decay from Dislocations in Multilattices

We precisely and rigorously characterise the decay of elastic fields generated by dislocations in crystalline materials, focusing specifically on the role of multilattices. Concretely, we establish that the elastic field generated by a dislocation in a multilattice can be decomposed into a continuum field predicted by a linearised Cauchy-Born elasticity theory, and a discrete and nonlinear core corrector representing the defect core. We demonstrate both analytically and numerically the consequences of this result for cell size effects in numerical simulations.

math.AP↗

arXiv2016

Force-Based Atomistic/Continuum Blending for Multilattices

We formulate the blended force-based quasicontinuum (BQCF) method for multilattices and develop rigorous error estimates in terms of the approximation parameters: atomistic region, blending region and continuum finite element mesh. Balancing the approximation parameters yields a convergent atomistic/continuum multiscale method for multilattices with point defects, including a rigorous convergence rate in terms of the computational cost. The analysis is illustrated with numerical results for a Stone--Wales defect in graphene.

math.NA↗

arXiv2016

Regularity and Locality of Point Defects in Multilattices

We formulate a model for a point defect embedded in a homogeneous multilattice crystal with an empirical interatomic potential interaction. Under a natural, phonon stability assumption we quantify the decay of the long-range elastic fields with increasing distance from the defect. These decay estimates are an essential ingredient in quantifying approximation errors in coarse-grained models and in the construction of optimal numerical methods for approximating crystalline defects.

math.AP↗

arXiv2014

Petviashvilli's Method for the Dirichlet Problem

We examine the Petviashvilli method for solving the equation $ \phi - \Delta \phi = |\phi|^{p-1} \phi$ on a bounded domain $\Omega \subset \mathbb{R}^d$ with Dirichlet boundary conditions. We prove a local convergence result, using spectral analysis, akin to the result for the problem on $\mathbb{R}$ by Pelinovsky & Stepanyants, 2004. We also prove a global convergence result by generating a suite of nonlinear inequalities for the iteration sequence, and we show that the sequence has a natural energy that decreases along the sequence.

math.AP↗

arXiv2014

Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

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 defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

math.NA↗

arXiv2013

Development of an Optimization-Based Atomistic-to-Continuum Coupling Method

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 efficiency of a continuum model. In this note we extend the optimization-based AtC, formulated in arXiv:1304.4976 for linear, one-dimensional problems to multi-dimensional settings and arbitrary interatomic potentials. We conjecture optimal error estimates for the multidimensional AtC, outline an implementation procedure, and provide numerical results to corroborate the conjecture for a 1D Lennard-Jones system with next-nearest neighbor interactions.

math.NA↗

arXiv2013

An Optimization-Based Atomistic-to-Continuum Coupling Method

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 interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Splitting of the atomistic and continuum problems instead of blending them and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. We present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body next-nearest neighbor interactions.

math.NA↗