Lattice density functional theory
Lattice density functional theory (LDFT) is a statistical theory used in physics and thermodynamics to model a variety of physical phenomena with simple lattice equations.
Description
Lattice models with nearest-neighbor interactions have been used extensively to model a wide variety of systems and phenomena, including the lattice gas, binary liquid solutions, order-disorder
In 1925, Ising[2] gave an exact solution to the one-dimensional (1D) lattice problem. In 1944 Onsager[3] was able to get an exact solution to a two-dimensional (2D) lattice problem at the critical density. However, to date, no three-dimensional (3D) problem has had a solution that is both complete and exact.[4] Over the last ten years, Aranovich and Donohue have developed lattice density functional theory (LDFT) based on a generalization of the Ono-Kondo equations to three-dimensions, and used the theory to model a variety of physical phenomena.
The theory starts by constructing an expression for
It is then possible to minimize the grand potential with respect to the local density, which results in a mean-field expression for local chemical potential. The theory is completed by specifying the chemical potential for a second (possibly bulk) phase. In an equilibrium process, μI=μII.
Lattice density functional theory has several advantages over more complicated free volume techniques such as
References
- ^ Hill TL. Statistical Mechanics, Principles and Selected Applications. New York: Dover Publications; 1987.
- S2CID 122157319.
- ISSN 0031-899X.
- ^ Hill TL. An introduction to statistical thermodynamics, New York, Dover Publications (1986).
- ISSN 0378-4371.
- PMID 11970430.
- PMID 16613456.
- PMID 18818836.
- PMID 17919050.
- PMID 9929436.
- PMID 10092359.
- B. Bakhti, "Development of lattice density functionals and applications to structure formation in condensed matter systems". PhD thesis, Universität Osnabrück, Germany.