Bond order potentials: a study of s- and sp-valent systems
P Alinaghian; P Gumbsch; A J Skinner; D G Pettifor; P Alinaghian; Dept. of Math., Imperial Coll. of Sci., Technol. & Med., London, UK; P Gumbsch; Dept. of Math., Imperial Coll. of Sci., Technol. & Med., London, UK; A J Skinner; Dept. of Math., Imperial Coll. of Sci., Technol. & Med., London, UK; D G Pettifor; Dept. of Math., Imperial Coll. of Sci., Technol. & Med., London, UK
Журнал:
Journal of Physics: Condensed Matter
Дата:
1993-08-09
Аннотация:
The relative structural stability of s- and sp-valent systems is examined within the fourth-moment approximation to the recently derived tight binding bond order potentials. At this low level of approximation the authors find that the application of a sum rule constraint to the choice of terminator is necessary to get good results. In particular, the competition between graphite, diamond and simple cubic sp-valent lattices is modelled well by the new angularly dependent bond order potentials.
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