Related papers: Solving the phase problem in i(AlPdMn)
Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or force-field based molecular dynamics (MD) or Monte Carlo…
We investigate the effect of epitaxial strain on [001]-oriented LaAlO3 using first-principles density functional calculations. We find a series of structural phase transitions between states characterized by distinct patterns of tilting of…
We report on a non-equilibrium phase of matter, the minimally disordered crystal phase, which we find exists between the maximally amorphous glasses and the ideal crystal. Even though these near crystals appear highly ordered, they display…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
This paper continues our study of quasicrystals initiated in Part I. We propose a general mechanism for constructing quasicrystals, existing globally in time, in spatially-extended systems (partial differential equations with Euclidean…
The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
We present a scheme to identify quasicrystals based on powder diffraction data and to provide a standardized indexing. We apply our scheme to a large catalog of powder diffraction patterns, including natural minerals, to look for new…
The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation.…
The paper continues a series of papers devoted to treatment of the crystalline state on the basis of the approach in equilibrium statistical mechanics proposed earlier by the author. This paper is concerned with elaboration of a…
We study the phase ordering colloids suspended in a thermotropic nematic liquid crystal below the clearing point Tni and the resulting aggregated structure. Small (150nm) PMMA particles are dispersed in a classical liquid crystal matrix,…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
The structure of very high-density amorphous (VHDA) ice has been modelled by positionally disordering three crystalline phases, namely ice IV, VI and XII. These phases were chosen because only they are stable or metastable in the region of…
Quasicrystals are fascinating structures, characterized by strong positional order but lacking the periodicity of a crystal. In colloidal systems, quasicrystals are typically predicted for particles with complex or highly specific…
Using molecular simulations, we show that the aperiodic growth of quasicrystals is controlled by the ability of the growing quasicrystal `nucleus' to incorporate kinetically trapped atoms into the solid phase with minimal rearrangement. In…
We present semi-analytic techniques for finding bubble wall profiles during first order phase transitions with multiple scalar fields. Our method involves reducing the problem to an equation with a single field, finding an analytic solution…
The growth of quasicrystals, i.e., aperiodic structures with long-range order, seeded from the melt is investigated using a dynamical phase field crystal model. Depending on the thermodynamic conditions, two different growth modes are…
We investigate the formation and stability of icosahedral quasicrytalline structures using a dynamic phase field crystal model. Nonlinear interactions between density waves at two length scales stabilize three-dimensional quasicrystals. We…
We examine the transition from trivial to non-trivial phases in a Su-Schrieffer-Heeger model subjected to disorder in a quasi-periodic environment. We analytically determine the phase boundary, and characterize the localization of normal…