Related papers: Refining perovskite structures to pair distributio…
One aim of data mining is the identification of interesting structures in data. For better analytical results, the basic properties of an empirical distribution, such as skewness and eventual clipping, i.e. hard limits in value ranges, need…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
We study near-neighbour and dipolar Ising models on a lattice of corner-sharing octahedra. In an extended parameter range of both models, frustration between antiferromagnetism and a spin-ice-like three-in-three-out rule stabilises a…
We introduce a coupled system of PDEs for the modeling of the fluid-fluid and fluid-solid interaction in a poroelastic material with a single static fracture. The fluid flow in the fracture is modeled by a lower-dimensional Darcy equation,…
The lack of ultimate scaling relations for previtreous changes of the primary relaxation time or viscosity in glass-forming systems constitutes the grand fundamental challenge, also hindering the development of relevant material engineering…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
An image plate (IP) detector coupled with high energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transfer \Qmax $\leq 28.5$ \RAA from crystalline materials. Materials with…
Condensation models describe the equilibrium distribution of elements between coexisting mineral solid solutions, silicate liquid, and vapor in a closed chemical system, vapor phase always present, using equations of state of the phases…
Most perovskite oxides belong to the Pbnm space group, composed by an anisotropic unit cell, A-site antipolar displacements and oxygen octahedral tilts. Mapping the orientation of the orthorhombic unit cell in epitaxial heterostructures…
The equations for calculating diffraction profiles for bent crystals are revisited for both meridional and sagittal bending. Two approximated methods for computing diffraction profiles are treated: multilamellar and Penning-Polder. A common…
Dispersion of a passive scalar from concentrated sources in fully developed turbulent channel flow is studied with the probability density function (PDF) method. The joint PDF of velocity, turbulent frequency and scalar concentration is…
The probability distribution function (PDF) of the mass surface density is an essential characteristic of the structure of molecular clouds or the interstellar medium in general. Observations of the PDF of molecular clouds indicate a…
Engineering oxygen octahedra rotation patterns in $ABO_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen…
The description of distributions related to grain microstructure helps physicists to understand the processes in materials and their properties. This paper presents a general statistical methodology for the analysis of crystallographic…
This is the first of a series of papers dedicated to unveil the mass composition and dynamical structure of a sample of flattened early type galaxies in the Coma cluster. We describe our modifications to the Schwarzschild code of Richstone…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…
Oxygen transport membranes (OTMs), enabling catalytic reaction and gas separation, support crucial chemical engineering processes and decarbonization technologies, but their applications are hindered by limited oxygen permeation fluxes and…
This paper studies the dimer model on the dual graph of the square-octagon lattice, which can be viewed as the domino tilings with impurities in some sense. In particular, under a certain boundary condition, we give an exact formula…