Related papers: Pair distribution function analysis driven by atom…
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…
Structural modelling of $operando$ pair distribution function (PDF) data of functional materials can be highly complex. To aid the understanding of complex operando PDF data, we here demonstrate a toolbox for PDF analysis. The tools include…
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…
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…
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 approach combining the Rietveld method and pairs distribution function analysis was developed and can help to understand the effect of temperature and/or high-pressure on crystalline materials. It was applied to orthorhombic Ta2O5…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
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…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
The genomics approach to materials, heralded by increasingly accurate density functional theory (DFT) calculations conducted on thousands of crystalline compounds, has led to accelerated material discovery and property predictions. However,…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
Radiation defects generated in various nuclear materials such as Mo and CeO2, used as a surrogate material for UO2, formed by sub-MeV Xe and Kr ion implantations were studied via TRIM and MD codes. Calculated results were compared 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…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…
Thorium-doped LiCaAlF$_6$ and LiSrAlF$_6$ (Th:LiCAF and Th:LiSAF) are promising crystals for a solid-state nuclear clock based on the 8 eV transition in $^{229}$Th; however, their complex crystal structures complicate understanding the…
The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Amorphous oxide thin films play a fundamental role in state-of-the art interferometry experiments, such as gravitational wave detectors where these films compose the high reflectance mirrors of end and input masses. The sensitivity of these…
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…
The atomic pair distribution functions (PDF) of four powder samples of YBa2Cu3O6+x (x=0.25, 0.45, 0.65, 0.94) at 15 K have been measured by means of pulsed neutron diffraction. The PDF is modelled using a full-profile fitting approach to…