Cluster dynamics modeling

E. Meslin, A. Barbu, L. Boulanger, B. Radiguet, R Pareige, K. Arakawa and C.C. Fu, Cluster-dynamics modelling of defects in a-iron under cascade damage conditions , J. Nucl. Mater., 2008,382,190-196. 

Cluster dynamics modeling of void and dislocation loop growth... 

Figure 7.16 Cluster dynamics modeling of radiation damage in materials, (a) A typical interstitial cluster size distribution obtained from cluster dynamics modeUng [80]. (b) Comparison of the saturated interstitial cluster density at different temperatures in Fe-12Cr alloys and NF616 steels between cluster dynamics modeling and experiments [81].

The earliest fully atomistic molecular dynamic (MD) studies of a simplified Nation model using polyelectrolyte analogs showed the formation of a percolating structure of water-filled channels, which is consistent with the basic ideas of the cluster-network model of Hsu and Gierke. The first MD... 

Both the cluster and the periodic calculations indicate a similarity to the Newns-Anderson model for metal adsorbates, in that both energy shifts, and broadenings need to be included in models of electron transfer, as shown schematically in Fig. 13. It will be a challenge in the near future to incorporate the increasingly accurate calculations of the crucial electronic coupling-strength parameter in existing dynamical models of the surface electron transfer processes. 

A classical dynamics model is used to investigate nuclear motion in solids due to bombardment by energetic atoms and ions. Of interest are the mechanisms of ejection and cluster formation both of elemental species such as Nin and Arn and molecular species where we have predicted intact ejection of benzene-CgHg, pyridine-Cs N, napthalene-CigHg, bipheny 1-0 2 10 an[Pg.43]

Equation (3.21) shows that the potential of the mean force is an effective potential energy surface created by the solute-solvent interaction. The PMF may be calculated by an explicit treatment of the entire solute-solvent system by molecular dynamics or Monte Carlo methods, or it may be calculated by an implicit treatment of the solvent, such as by a continuum model, which is the subject of this book. A third possibility (discussed at length in Section 3.3.3) is that some solvent molecules are explicit or discrete and others are implicit and represented as a continuous medium. Such a mixed discrete-continuum model may be considered as a special case of a continuum model in which the solute and explicit solvent molecules form a supermolecule or cluster that is embedded in a continuum. In this contribution we will emphasize continuum models (including cluster-continuum models). 

Mining, 32 (8), 68 (1999). Chameleon A Hierarchical Clustering Algorithm Using Dynamic Modeling. 

The dynamic model for the formation of Pdn(CO) is confirmed by an experiment with zeolite 5A as a support. This zeolite is known to have supercages and sodalite cages similar to those of NaY, but it has smaller supercage windows (<5 A) than NaY (7.5 A). Indeed, as shown by EXAFS (790), Pd6(CO)y clusters are exclusively formed in zeolite 5A. The CO... 

Miyazaki, T, Uda, T, Stich, I., and Terakura, K., Theoretical study of the structural evolution of small hydrogenated silicon clusters Si(,I I. Chem. Phys. Lett. 261,346-352 (1996). Mousseau, N., and Lewis, L. J., Dynamical models of hydrogenated amorphous silicon. Phys. 

Karypis G, Han J, Kumar V. CHAMELEON A hierarchical clustering algorithm using dynamic modeling. Computer 1999 32 68-75. 

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