Structure factor

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A dilute gold nanoparticle suspension as small-angle X-ray scattering standard for an absolute scale using an extended Guinier approximation

Andrea Testino, Mohammad Reza Andalibi, Agnese Carino

In this article, a practical procedure for absolute intensity calibration for small-angle scattering (SAXS) studies on liquid microjets is established. A gold nanoparticle suspension is used as standard so that the intercept at Q = 0 of the SAXS scattering ...

2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Berend Smit, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Senja Dominique Barthel, Laurent Alexis Clément Vannay, Amber Kashan Mace

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

Structural characterization of framework-gas interactions in the metal-organic framework Co-2(dobdc) by in situ single-crystal X-ray diffraction

Wendy Lee Queen, Miguel Gonzalez

The crystallographic characterization of framework-guest interactions in metal-organic frameworks allows the location of guest binding sites and provides meaningful information on the nature of these interactions, enabling the correlation of structure with ...

2017

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Nicola Marzari, Ivano Eligio Castelli, Alexander Wokaun

The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible-light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxy ...

Wiley-V C H Verlag Gmbh2017

Comprehensive first-principles study of stable stacking faults in hcp metals

William Curtin, Binglun Yin, Zhaoxuan Wu

The plastic deformation in hcp metals is complex, with the associated dislocation core structures and properties not well understood on many slip planes in most hcp metals. A first step in establishing the dislocation properties is to examine the stable st ...

Elsevier2017

Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations

Pablo Miguel Piaggi, Michele Parrinello

Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. As in all first order first transitions, there is an interplay between enthalpy and entropy. B ...

American Physical Society2017

Evolution of the charge density wave superstructure in ZrTe3 under pressure

Helmuth Berger, Corsin Battaglia, Philipp Aebi

The material ZrTe3 is a well-known example of an incommensurate periodic lattice distortion (PLD) at low temperatures due to a charge density wave (CDW). Previous studies have found a sharp boundary as a function of pressure between CDW below 5 GPa and bul ...

Amer Physical Soc2016

Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

Assil Bouzid, Carlo Massobrio

The structure of glassy GeSe9 was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independen ...

Amer Inst Physics2016