[PDF] Top 20 Atomistic to continuum coupling

... an atomistic Green’s function method is employed to determine a far-field boundary condition which yields a sequential multi-scale scheme, while [54, 29] formulate concurrent multi-scale schemes coupling ... See full document

... of atomistic models; however, the size of the atomistic systems that are often required to accurately represent the elastic far-field makes atomistic models infeasible or, at the very least, grossly ... See full document

... 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 ... See full document

... 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 ... See full document

... of atomistic/continuum coupling methods (a/c ...the atomistic/continuum interface and second-order consistent in the interior of the continuum ... See full document

... In Figure 6(a) we observe a small but clear gap in the stability constants where they cross zero. Realistically, given the smallness of the gap, we must question whether it is genuine or a numerical error such as a ... See full document

... the continuum region against an exact solution obtain from a fully atomistic ...solved atomistic region and of the entire computational domain (Sections ...the continuum region, the error ... See full document

... 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 ... See full document

... an atomistic model and by its corresponding Cauchy–Born ...the atomistic model and continuum model, and in the convergence of atomistic stability constants (and stability regions) as the ... See full document

... based coupling mechanism that does not suffer from the deficiencies of the QCF method mentioned ...in continuum mechanics than the ...the atomistic force in its weak form in terms of the ... See full document

... Recent studies have introduced the field-wise coupling (FWC) approach (Borg et al., 2013a), circumventing the limitation of traditional HMM methods in relatively coarse grids.. In contrast to PWC that couples the ... See full document

... stack of continuous layer and soft layer reverse followed inally by the hard layer. For the case including H dip as shown in Fig. 4 (II. a-e), it is clearly seen that the partial region of the top layer reverses ... See full document

... Two coupling factors are used to couple the spins to separate heat baths under the assumption that the laser energy is transferred via an effective increase of the electron temperature into the TM spins with the ... See full document

... requires simulations in large blocks of atoms for simulation times exceeding the typical atomistic timescales. Therefore, direct simulations of rare events, such as thermally activated processes, are excluded by ... See full document

... a/c coupling is the force-based quasicontinuum (QCF) approximation [7, 12, 13, 23, 24], but the nonconservative and indefinite equilibrium equations make the iterative solution and the determination of lattice ... See full document

... ‘‘no continuum estimation’’ ...the continuum estima- tion are, at low n, considerably more accurate than the ones calcu- lated without continuum ...the continuum approximation produce higher ... See full document

... Recent studies have revealed that the deformability of the red blood cell (RBC) membrane can be assessed experimentally, using atomic force microscopy (AFM), micropipette aspiration technique, optical tweezers, and ... See full document

... microscopy. Atomistic calculations are then intro- duced as they provide insight into stable positions where hydrogen resides and microscopic mecha- nisms of hydrogen ... See full document

... 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 ... See full document

... 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 ... See full document