Interatomic Potential and Structural Stability

Structural stability is of fundamental importance in
materials science.      Up-to-date information on the theoretical
aspects of phase stability of      materials is contained in this
volume. Most of the first-principles            calculations are based
on the local-density approximation (LDA). In            contrast, this
volume contains very recent results of „going beyond            LDA“,
such as the density gradient expansion and the quantum
Monte-Carlomethod.
Following the recently introduced theoretical methods for
the   calculation of interatomic potentials, forces acting on
atoms and total      energies such as the Car-Parrinello, the
effective-medium and the bond-ordermethod, attempts have
been made to develop even more sophisticated methods   such as
the order-N method in electronic-structure calculations.                  The
present status of these methods and their application to
real         systems are described.
In addition, in order to study the phase stability atfinite
temperatures, the microscopic calculations have to be
combined   with statistical treatment of the systems to
describe, e. g. order-disorder   transitions on the Si(001)
surface or alloy phase diagrams. This book         contains examples
for this type of calculations.