Subject face-centered cubic

It has been established that under intense milling in a planetary mill in a nitrogen atmosphere, titanium hydride may decompose with formation of defected structure characterized by partly non-occupied tetrahedron voids in a face-centered cubic sublattice of titanium atoms. This effect is accompanied by decrease in the crystal lattice parameter of titanium hydride subjected to intense milling for 60 min. 

Only limited data is available for the three face-centered cubic metals, Ag (34), Pd (50), and oe-brass (51) (Table II). The orientations for the major faces of the system Ag20-Ag were exactly like those for C O-Cu, The data for both Pd and a-brass are subject to question since the nature of the surfaces of the evaporated films or etched foils used are unknown in these... 

Initial Section. Assign initial positions and velocities to all molecules. The position of a molecule is determined by its center of mass position vector R and four quaternions (y, n, C, C). We have found it convenient to use a face centered cubic lattice, with random molecular orientation, as the initial configuration. (Note that the quaternions are subject to the constraint ) Assign initial trans-... 

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