Physics – Condensed Matter – Materials Science
Scientific paper
2010-04-26
Physics
Condensed Matter
Materials Science
Scientific paper
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a quasiharmonic lattice dynamics approach to approximate the free energy. Finally, the defect structure at a finite temperature is obtained by minimizing the approximate Helmholtz free energy. For higher temperatures we take the relaxed configuration at a lower temperature as the reference configuration. This method can be used to semi-analytically study the structure of defects at low but non-zero temperatures, where molecular dynamics cannot be used. As an example, we obtain the finite temperature structure of two 180^o domain walls in a 2-D lattice of interacting dipoles. We dynamically relax both the position and polarization vectors. In particular, we show that increasing temperature the domain wall thicknesses increase.
Angoshtari Arzhang
Yavari Arash
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