Models of Interatomic Forces in Covalent Solids
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Only quantum mechanics can account for the covalent bond.-- Andre Guinier
In recent years, many empirical potentials for
Si have been developed and applied to a number of different
systems, and more recently compared to each other.
Some of these models have been extended to other
covalent materials, like Ge, C, F, S, SiGe, SiC, SiF, SiO2 and
GeSe2, but by far the most testing of potentials
has occured for Si, making it the ideal candidate for theoretical
study into the fundamental issues of covalent bonding and
representation by an empirical potential. Existing models differ in
degree of sophistication, functional form, fitting strategy and range
of interaction, and each can accurately model various special atomic
configurations. Surfaces and small clusters are the most difficult to
handle, but even bulk material (crystalline and
amorphous phases, solid defects and the liquid phase) has resisted a
transferable description by a single potential. Realistic simulations
of important bulk phenomena such as defect mobility, radiation damage,
sintering, melting and crystallization are still problematic. In this
chapter, we review existing potentials and approximations of quantum
mechanical models in order to reach important conclusions about the
desirable features of a successful interatomic potential.
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