相关论文: Approach combining the Rietveld method and pairs d…

An approach combining the Rietveld method and pairs distribution function analysis to study crystalline materials under high pressure or temperature was early proposed by us, and in this study, it was applied to investigate de effect of…

A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of structures, which differ in the types and concentrations of…

A nanostructured trigonal SnSe2 was produced by mechanical alloying, and the effect of high-pressures up to 25.8 GPa on it was investigated. The literature reports refined structural data for SnS2 for pressures up to 20 GPa. These data were…

The pairing symmetry of the newly proposed cobalt high temperature (high-$T_c$) superconductors formed by vertex shared cation-anion tetrahedral complexes is studied by the methods of mean field, random phase approximation (RPA) and…

Amorphous films of tantalum oxide (Ta2O5) are widely applied to build highly reflective mirrors used in interferometric gravitational wave detectors, such as the Laser Interferometer Gravitational Wave Observatory (LIGO). Despite a large…

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 study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…

In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parameterized from first-principles…

The van der Waals liquid orthoterphenyl has long been used as a model system in the study of the glass transition. Motivated by mode-coupling theory, extensive experiments have been undertaken to monitor the onset of structural relaxation…

Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…

X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…

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…

The current article completes our investigation of the hard-particle interaction by determining their distribution functionals. Beginning with a short review of the perturbation expansion of the free-energy functional, we derive two…

Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…

We modify a theory of flow stress introduced in [arXiv:1803.08247[cond-mat.mtrl-sci]], [arXiv:1809.03628[cond-mat.mes-hall]], [arXiv:1908.09338[cond-mat.mtrl-sci]] for a class of polycrystalline materials with equilibrium and…

In the rapidly emerging field of nanotechnology, as well as in biology where chemical reaction phenomena take place in systems with characteristic length scales ranging from micrometer to the nanometer range, understanding of chemical…

Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…

Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…

Room temperature powder x-ray diffraction measurements have been carried out on polycrystalline samples of CuxV2O5 with x = 0.33, 0.40, 0.50, 0.55 and 0.60, prepared by solid state reaction in evacuated quartz tubes. All the samples were…