相关论文: Analysis of occupational and displacive disorder u…
With the increased availability of high intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis…
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
An x-ray scattering approach to determine the two-dimensional (2D) pair distribution function (PDF) in partially ordered 2D systems is proposed. We derive relations between the structure factor and PDF that enable quantitative studies of…
A method for exploring unstable structures generated by nonlinear dynamical systems is introduced. It is based on the sampling of initial conditions and parameters by Replica Exchange Monte Carlo (REM), and efficient both for the search of…
We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems. To this end we calculate surrogate diffraction data from a Li2O-SiO2 molecular dynamics (MD)…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
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…
Molecular dynamics simulations using semi-empirical potentials are examined for three liquids to check the reliability of reverse Monte Carlo (RMC) simulations to reproduce atomic configurations when only total pair correlation functions…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
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…
Several recent imaging experiments access the equilibrium density profiles of interacting particles confined to a two-dimensional substrate. When these particles are in a fluid phase, we show that such data yields precise information…
Microcanonical Monte Carlo simulations of a polydisperse soft-spheres model for liquids and colloids have been performed for very large polydispersity, in the region where a phase-separation is known to occur when the system (or part of it)…
We adapt Vertex models to understand the physical origin of the formation of long-range ordered structures in repulsive soft particles. The model incorporates contributions from the volume and surface area of each particle. Sampling using…