Fragment deformation

If we are particularly interested in the nature of the bonding between the fragments of a molecular complex, a fragment deformation density may be calculated by subtracting fragment densities from the total distribution. In the case of a transition metal complex, the fragment may be a metal atom plus ligand, or just the density... 

SRPA has been already applied for atomic nuclei and clusters, both spherical and deformed. To study dynamics of valence electrons in atomic clusters, the Konh-Sham functional [14,15]was exploited [7,8,16,17], in some cases together with pseudopotential and pseudo-Hamiltonian schemes [16]. Excellent agreement with the experimental data [18] for the dipole plasmon was obtained. Quite recently SRPA was used to demonstrate a non-trivial interplay between Landau fragmentation, deformation splitting and shape isomers in forming a profile of the dipole plasmon in deformed clusters [17]. 

The potential energy of the fragments (deformation plastic energy absorbed by the fragments)... 

B/ Fragmentation rate g/s Ib/s (AL/Ll Critical agglomerate deformation strain ... 

FIG. 20-80 Heckel profiles of the unloaded relative compact density for (1) a material densifying by pure plastic deformation, and (2) a material densifying with contributions from brittle fragmentation and particle rearrangement. 

The energy which drives the fragmentation process (elastic plus kinetic) is determined by the dynamic loading conditions and does not directly depend on the properties of the material at issue. The fragmentation energy, on the other hand, is an intimate property of the material and can depend in a complex way on the thermal and dynamic conditions at spall, as well as on the deformation history of the material leading to spall. 

The term fracture implies fragmentation of a solid body into two or more bodies under the action of stress. Two main types of fracture mode are observed in solids. The first is ductile fracture which is the failure of a material after it has undergone a considerable amount of plastic deformation. The other is brittle fracture which is the failure of a material without undergoing practically any plastic deformation. The type of failure which occurs depends largely on the nature of the material and its condition however, failure is also affected by... 

The ratio of deforming viscous forces to resisting interfacial tension forces in the case of droplets is the capillary number, Ca. Similarly, the ratio of viscous to cohesive forces in agglomerates is the fragmentation number, Fa. 

The MaxEnt method will always deflate deformation features by the (<80 ) ,1S corresponding to measurements error [39]. To obtain an empirical estimate of this intrinsic spread allowed by the noise, twenty noisy data sets were generated as in formula (31), and fitted with BUSTER using the fragment and NUP already described in the previous paragraph. 

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