scholarly journals Short range order and network connectivity in amorphous AsTe3: a first principles, machine learning, and XRD study

2020 ◽  
Vol 22 (43) ◽  
pp. 24895-24906
Author(s):  
Gaëlle Delaizir ◽  
Andrea Piarristeguy ◽  
Annie Pradel ◽  
Olivier Masson ◽  
Assil Bouzid
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Short Range ◽  
Structural Models ◽  
Network Connectivity ◽  
Atomic Scale ◽  
Interatomic Potentials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Xrd Study

The atomic scale structure of amorphous AsTe3 is investigated through coupling X-ray diffraction, and realistic structural models issued from ab initio molecular dynamics and machine learning based interatomic potentials.

scholarly journals Harnessing Interpretable and Unsupervised Machine Learning to Address Big Data from Modern X-ray Diffraction

2021 ◽  
Author(s):  
Eun-Ah Kim ◽  
Jordan Venderley ◽  
Michael Matty ◽  
Krishnanand Mallayya ◽  
Matthew Krogstad ◽  
...  
Keyword(s):  
Machine Learning ◽  
Big Data ◽  
Structural Phase ◽  
Density Wave ◽  
Quantum Critical Point ◽  
Atomic Scale ◽  
Goldstone Mode ◽  
X Ray Diffraction ◽  
Unsupervised Machine Learning ◽  
X Ray

Abstract The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern x-ray facilities have allowed a dramatically increased fraction of this information to be captured. Now, the primary challenge is to understand and discover scientific principles from big data sets when a comprehensive analysis is beyond human reach. We report the development of a novel unsupervised machine learning approach, XRD Temperature Clustering (X-TEC), that can automatically extract charge density wave (CDW) order parameters and detect intra-unit cell (IUC) ordering and its fluctuations from a series of high-volume X-ray diffraction (XRD) measurements taken at multiple temperatures. We apply X-TEC to XRD data on a quasi-skutterudite family of materials, (CaxSr1-x)3Rh4Sn13, where a quantum critical point arising from charge order is observed as a function of Ca concentration. We further apply X-TEC to XRD data on the pyrochlore metal, Cd2Re2O7, to investigate its two much debated structural phase transitions and uncover the Goldstone mode accompanying them. We demonstrate how unprecedented atomic scale knowledge can be gained when human researchers connect the X-TEC results to physical principles. Specifically, we extract from the X-TEC-revealed selection rule that the Cd and Re displacements are approximately equal in amplitude, but out of phase. This discovery reveals a previously unknown involvement of 5d2 34 Re, supporting the idea of an electronic origin to the structural order. Our approach can radically transform XRD experiments by allowing in-operando data analysis and enabling researchers to refine experiments by discovering interesting regions of phase space on-the- y.

scholarly journals New Insights into the Crystal Chemistry of Elpidite, Na2Zr[Si6O15]·3H2O and (Na1+YCax□1−X−Y)Σ=2Zr[Si6O15]·(3−X)H2O, and Ab Initio Modeling of IR Spectra

Materials ◽  
2021 ◽  
Vol 14 (9) ◽  
pp. 2160
Author(s):  
Alexander Bogdanov ◽  
Ekaterina Kaneva ◽  
Roman Shendrik
Keyword(s):  
Ir Spectra ◽  
Structural Models ◽  
Chemical Characterization ◽  
Chemical Compositions ◽  
X Ray Diffraction ◽  
Special Group ◽  
X Ray ◽  
Influence Of Water ◽  
Radioactive Species

Elpidite belongs to a special group of microporous zirconosilicates, which are of great interest due to their capability to uptake various molecules and ions, e.g., some radioactive species, in their structural voids. The results of a combined electron probe microanalysis and single-crystal X-ray diffraction study of the crystals of elpidite from Burpala (Russia) and Khan-Bogdo (Mongolia) deposits are reported. Some differences in the chemical compositions are observed and substitution at several structural positions within the structure of the compounds are noted. Based on the obtained results, a detailed crystal–chemical characterization of the elpidites under study was carried out. Three different structure models of elpidite were simulated: Na2ZrSi6O15·3H2O (related to the structure of Russian elpidite), partly Ca-replaced Na1.5Ca0.25ZrSi6O15·2.75H2O (close to elpidite from Mongolia), and a hypothetical CaZrSi6O15·2H2O. The vibration spectra of the models were obtained and compared with the experimental one, taken from the literature. The strong influence of water molecule vibrations on the shape of IR spectra of studied structural models of elpidite is discussed in the paper.

scholarly journals Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol

2021 ◽  
Author(s):  
Sander Borgmans ◽  
Sven M.J. Rogge ◽  
Juul S. De Vos ◽  
Christian V. Stevens ◽  
Pascal Van Der Voort ◽  
...  
Keyword(s):  
Structural Models ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

scholarly journals Atomic Migration Studies with X-Ray Photon Correlation Spectroscopy

2014 ◽  
Vol 2 ◽  
pp. 73-94 ◽  
Author(s):  
Markus Stana ◽  
Manuel Ross ◽  
Bogdan Sepiol
Keyword(s):  
Low Temperatures ◽  
Short Range ◽  
Short Range Order ◽  
Photon Correlation Spectroscopy ◽  
Condensed Matter ◽  
Correlation Spectroscopy ◽  
Atomic Scale ◽  
Photon Correlation ◽  
X Ray ◽  
Amorphous Systems

The new technique of atomic-scale X-ray Photon Correlation Spectroscopy (aXPCS) makesuse of a coherent X-ray beam to study the dynamics of various processes in condensed matter systems.Particularly atomistic migration mechanisms are still far from being understood in most of intermetallicalloys and in amorphous systems. Special emphasis must be given to the opportunity to measureatomistic diffusion at relatively low temperatures where such measurements were far out of reach withpreviously established methods. The importance of short-range order is demonstrated on the basis ofMonte Carlo simulations.

Short-range order in some alloys of the Ge-As-Te semiconducting glassy system by X-ray diffraction

1987 ◽  
Vol 22 (12) ◽  
pp. 4357-4361 ◽  
Author(s):  
R. A. Ligero ◽  
J. Vázquez ◽  
P. Villares ◽  
R. Jimńez-Garay
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
X Ray Diffraction ◽  
Glassy System ◽  
X Ray

Structural-phase transition in (Cu2Te)2−x(ZnTe)x at high temperature

2021 ◽  
pp. 2150113
Author(s):  
H. B. Gasimov ◽  
R. M. Rzayev
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
High Temperature ◽  
Single Crystals ◽  
Structural Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Temperature Range ◽  
Xrd Study ◽  
Xrd Method

Cu2Te single crystal was grown by the Bridgman method. X-ray diffraction (XRD) study of Cu2Te single crystals in the temperature range of 293–893 K was performed and possible phase transitions in the mentioned range of temperature have been investigated. (Cu2Te)[Formula: see text](ZnTe)[Formula: see text] single crystals also were grown with [Formula: see text], 0.05, 0.10 concentrations and structural properties of the obtained single crystals were investigated by the XRD method in the temperature range 293–893 K. Lattice parameters and possible phase transitions in the mention temperature range were determined for (Cu2Te)[Formula: see text](ZnTe)[Formula: see text] single crystals for [Formula: see text], 0.05, 0.10 concentrations.

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