Analysis of boundary conditions for crystal defect atomistic simulations

V Ehrlacher, C Ortner, AV Shapeev - Archive for Rational Mechanics and …, 2016 - Springer
Numerical simulations of crystal defects are necessarily restricted to finite computational
domains, supplying artificial boundary conditions that emulate the effect of embedding the …

Metastability and dynamics of discrete topological singularities in two dimensions: a Γ-convergence approach

R Alicandro, L De Luca, A Garroni… - Archive for Rational …, 2014 - Springer
This paper aims at building a variational approach to the dynamics of discrete topological
singularities in two dimensions, based on Γ-convergence. We consider discrete systems …

Derivation of a line-tension model for dislocations from a nonlinear three-dimensional energy: The case of quadratic growth

A Garroni, R Marziani, R Scala - SIAM Journal on Mathematical Analysis, 2021 - SIAM
In this paper we derive a line tension model for dislocations in 3D starting from a
geometrically nonlinear elastic energy with quadratic growth. In the asymptotic analysis, as …

Geometry equilibration of crystalline defects in quantum and atomistic descriptions

H Chen, FQ Nazar, C Ortner - Mathematical Models and Methods in …, 2019 - World Scientific
We develop a rigorous framework for modeling the geometry equilibration of crystalline
defects. We formulate the equilibration of crystal defects as a variational problem on a …

Analysis of blended atomistic/continuum hybrid methods

XH Li, C Ortner, AV Shapeev, B Van Koten - Numerische Mathematik, 2016 - Springer
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 …

Elasto-plastic evolution of single crystals driven by dislocation flow

T Hudson, F Rindler - Mathematical Models and Methods in Applied …, 2022 - World Scientific
This work introduces a model for large-strain, geometrically nonlinear elasto-plastic
dynamics in single crystals. The key feature of our model is that the plastic dynamics are …

The effect of crystal symmetries on the locality of screw dislocation cores

J Braun, M Buze, C Ortner - SIAM Journal on Mathematical Analysis, 2019 - SIAM
In linearized continuum elasticity, the elastic strain due to a straight dislocation line decays
as O(r^-1), where r denotes the distance to the defect core. It is shown in V. Ehrlacher, C …

Analysis of cell size effects in atomistic crack propagation

M Buze, T Hudson, C Ortner - ESAIM: Mathematical Modelling and …, 2020 - esaim-m2an.org
We consider crack propagation in a crystalline material in terms of bifurcation analysis. We
provide evidence that the stress intensity factor is a natural bifurcation parameter, and that …

Incompleteness of Sinclair-type continuum flexible boundary conditions for atomistic fracture simulations

J Braun, M Buze - arXiv preprint arXiv:2403.05462, 2024 - arxiv.org
The elastic field around a crack opening is known to be described by continuum linearised
elasticity in leading order. In this work, we explicitly develop the next term in the atomistic …

Dynamics of discrete screw dislocations on glide directions

R Alicandro, L De Luca, A Garroni… - Journal of the Mechanics …, 2016 - Elsevier
We consider a simple discrete model for screw dislocations in crystals. Using a variational
discrete scheme we study the motion of a configuration of dislocations toward low energy …