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A Theory of Anharmonic Lattice Statics for Analysis of
Defective Crystals
In this topic we present a general theory of anharmonic lattice statics for
analysis of defective complex lattices. This theory differs from the classical
treatments of lattice statics in that it does not rely on knowledge of force
constants for a limited number of nearest neighbor interactions. Instead, the
only thing needed as input is an interatomic potential that models the
interaction of atoms this theory takes into account the fact that close to
defects force constants are different from those in the bulk crystal. This
formulation of lattice statics reduces the analysis of defective crystals to
solving discrete boundary-value problems which consist of system of difference
equations with some boundary conditions. To be able to solve the governing
equations analytically, the discrete governing equations are linearized about
a reference configuration that resembles a nominal defect. Fully nonlinear
solutions are obtained by modified Newton-Raphson iterations of the harmonic
solutions. In this theory, defective crystals are classified into three
groups: defective crystals with 1-D symmetry reduction, defective crystals
with 2-D symmetry reduction, and defective crystals with no symmetry
reduction. Our theory systematically reduces the discrete governing equations
for defective crystals with 1-D and 2-D symmetry reductions to ordinary
difference equations and partial difference equations in two independent
variables, respectively. Solution techniques for the discrete governing
equations are demonstrated through some examples for ferroelectric domain
walls. This formulation of lattice statics is very similar to continuum
mechanics and we hope that developing this theory would be one step forward
for doing lattice scale calculations analytically
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