Atomistic-to-continuum coupling
Atomistic to continuum coupling
... between atomistic descriptions of defect cores and continuum elastic- ity descriptions of the elastic ...as atomistic-to-continuum coupling methods, or simply a/c ...the ...
114
The role of the patch test in 2D atomistic to continuum coupling methods
... of atomistic-to-continuum coupling methods, coupling multi-body inter- atomic potentials with a P 1 -finite element discretisation of Cauchy–Born nonlinear elasticity, this paper adresses the ...
46
Atomistic to continuum coupling approximation of a one dimensional toy model for density functional theory
... an atomistic model defined through an interaction field satisfying a variational principle and which can therefore be considered a toy model of (orbital-free) density functional ...investigate ...
34
Atomistic to continuum coupling
... A/C coupling using the boundary element method should be undertaken to verify our results from Chapter ...A/C coupling using FEM and the method using BEM, a careful choice of the quantities to compare ...
106
(In )stability and stabilisation of QNL type atomistic to continuum coupling methods
... a/c coupling methods has a solid foundation [21, 23], understanding their stability properties essentially remains an outstanding open ...the atomistic nor continuum model, which can render a/c ...
30
Analysis of patch test consistent atomistic to continuum coupling with higher order finite elements
... the continuum region where the interactions are approxi- mated by the Cauchy–Born energy, we could increase the accuracy by using Pp-FEM with p > ...the continuum region would reduce the accuracy to ...
29
Analysis of blended atomistic/continuum hybrid methods
... Atomistic-to-continuum coupling methods (a/c methods) are a class of concurrent multi- scale schemes coupling molecular mechanics models of atomistic processes with continuum ...
48
Positive definiteness of the blended force based quasicontinuum method
... a/c coupling methods have been proposed in the literature; see, ...the atomistic and continuum model instead of the sharp transition in the QCF ...
24
A Laplacian based algorithm for non isothermal atomistic continuum hybrid simulation of micro and nano flows
... In Fig. 3(a) (for bulk node), the sudden jumps in the measured values between the constrained and buffer region bins are due to the fact that the cell is periodic and, consequently, the two buffer ‘slices’ are ...
15
Atomistic/Continuum blending with ghost force correction
... a/c coupling (usually termed ghost forces) are removed by adding a suitable dead load correction, which can be computed either from a previous step in a quasi-static process or through a self-consistent ...
31
Fluid simulations with atomistic resolution : a hybrid multiscale method with field wise coupling
... the continuum grid at nodes (i.e. point-wise coupling), instead coupling occurs over distributed heterogeneous fields (here referred to as field-wise ...the continuum grid, which means that the ...
18
Formulation and optimization of the energy based blended quasicontinuum method
... the atomistic and continuum contributions to the total energy are smoothly ...AtC coupling [1], and the Arlequin method ...the atomistic and continuum ...the atomistic and ...
14
A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows
... In Fig. 3(a) (for bulk node), the sudden jumps in the measured values between the constrained and buffer region bins are due to the fact that the cell is periodic and, consequently, the two buffer ‘slices’ are ...
14
On the stability of Bravais lattices and their Cauchy–Born approximations
... on atomistic/continuum coupling methods ...istic/continuum coupling method is used to predict a bifurcation point ...the atomistic/continuum method and of the full ...
31
Construction and sharp consistency estimates for atomistic/continuum coupling methods with general interfaces : a two dimensional model problem
... Throughout this section and the next we will introduce several equivalent rep- resentations of first variations of the atomistic, Cauchy–Born and coupled energies. While an edge-based formulation is convenient to ...
27
A priori error analysis of two force based atomistic/continuum models of a periodic chain
... the continuum and atomistic stress functions reveals that the interface terms in the weak form of the QCF method, first observed in [9], are simply jumps of the ...multiphysics continuum mechanics ...
39
Understanding and mitigating hydrogen embrittlement of steels : a review of experimental, modelling and design progress from atomistic to continuum
... the continuum level, supportive arguments for the hydrogen-induced slip localisation have been pro- vided by Birnbaum et ...the coupling of nonlinear diffu- sion phenomena with elasto-plastic ...
41
Force based atomistic/continuum blending for multilattices
... A full twenty years has passed since the original proposal of the quasicontinuum method [36] captivated the materials science community with the potential to model material phenomena spanning vastly different length ...
52
Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum
... the continuum level, supportive arguments for the hydrogen-induced slip localisation have been pro- vided by Birnbaum et ...the coupling of nonlinear diffu- sion phenomena with elasto-plastic ...
41
Advances and challenges in computational research of micro and nano flows
... simulations, renders a physically meaningful constraint. The thermodynamics of nanofluidic scenarios have also been found to deviate from the expectations of continuum models. Flow through nanochannels has ...
29