


Topological Modeling of TopologicallyDisordered Tetrahedral Structures Using Local Approaches


Esther Jesurum, Vinay Pulim, Bonnie Berger, and L.~Hobbs




A method for modeling tetrahedral networks structures is presented
by which local rules are applied to the successive assembly of
tetrahedral units which share elements (corners, edges, faces).
In this way, even comparatively complex crystalline structures are
easily assembled with surprisingly simple rule sets, but also
topologically disordered structures may be generated by
application of deviant rules in order to model the
topologicallypossible structures of network glasses.
Optimization of aperiodic networks is accomplished by
representation as springmass models. The advantage over hand
modeling is that the adjacency matrix is immediately available
from which we can extract topological parameters such as ring
statistics. Furthermore, the atom coordinates are recorded during
assembly so that obtaining information such as bond angle
statistics is simple. The approach has been applied initially to
SiO_{2}, SiC and Si_{3}N_{4} tetrahedral
networks in their several polymorphic crystalline manifestations
and to several aperiodic silica possibilities.


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