"Mechanical and Thermodynamic Behavior of Silicon at the Atomic Level"
Martin Z. Bazant
Seminar given August 7, 1997
Institute for Theoretical and Applied Mechanics
Czech Academy of Sciences,
Prague, Czech Republic
Abstract:
In order to understand macroscopic phenomena in terms of the underlying
atomic motions, a model for interatomic forces is required. It must be
simple enough to permit large-scale computer simulations but sophisticated
enough to capture the essential physics of chemical bonding. In silicon,
this has proven to be a very difficult task, but theoretical progress is
being made. First principles information about interatomic forces comes
from an analysis of elasticity and cohesive energy versus volume
curves. With such methods realistic and efficient models for silicon
are derived and applied to plastic deformations and phase transitions of
single crystals.