General criteria for the stability of uniaxially ordered states of Incommensurate-Commensurate Systems

Reconsidering the variational procedure for uniaxial systems modeled by continuous free energy functionals, we derive new general conditions for thermodynamic extrema. The utility of these conditions is briefly illustrated on the models for the classes I and II of incommensurate-commensurate systems.Comment: 5 pages, to be published in Phys. Rev. Let

Free energy functionals for efficient phase field crystal modeling of structural phase transformations

The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory (CDFT), but its single mode free energy functional only leads to lattices with triangular (2D) or BCC (3D) symmetries. By returning to a closer approximation of the CDFT free energy functional, we develop a systematic construction of two-particle direct correlation functions that allow the study of a broad class of crystalline structures. This construction examines planar spacings, lattice symmetries, planar atomic densities and the atomic vibrational amplitude in the unit cell of the lattice and also provides control parameters for temperature and anisotropic surface energies. The power of this new approach is demonstrated by two examples of structural phase transformations.Comment: 4 pages, 4 figure

Thermal fluctuations in the lattice Boltzmann method for non-ideal fluids

We introduce thermal fluctuations in the lattice Boltzmann method for non-ideal fluids. A fluctuation-dissipation theorem is derived within the Langevin framework and applied to a specific lattice Boltzmann model that approximates the linearized fluctuating Navier-Stokes equations for fluids based on square-gradient free energy functionals. The obtained thermal noise is shown to ensure equilibration of all degrees of freedom in a simulation to high accuracy. Furthermore, we demonstrate that satisfactory results for most practical applications of fluctuating hydrodynamics can already be achieved using thermal noise derived in the long wavelength-limit.Comment: 15 pages, 5 figure

Unique Charactyerization of Materials With Memory

In general, materials with linear memory constitutive relations are characterized by a relaxation function. This leads to a situation where the free energy for most materials with memory is not unique. There is a convex set of free energy functionals with a minimum and a maximum element. An alternative procedure is proposed which characterizes a material by the kernel of the rate of dissipation functional. Using some recent results, we find that a unique free energy and relaxation function may then be deduced. An example is given for discrete spectrum materials. Also, the new results are used to show that a previously derived general representation of rate of dissipation and free energy functionals is not complete, in the sense that there are valid functionals which cannot be described by this general formula