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Physical Methods for Characterizing Solids
Published in Elaine A. Moore, Lesley E. Smart, Solid State Chemistry, 2020
It is now standard academic practice to deposit final published structures and their data in a crystallographic database, of which there are several: the Cambridge Structural Database, CSD (for small organic and organometallic molecules); the Inorganic Crystal Structure Database, ICSD, the Crystallographic Open Database, COD; CRYSTMET for metals and alloys; the Protein Data Bank, PDB; and the Nucleic Acid Database, NDB. These databases check the deposited structure and its data through their own software to ensure internal consistency.
Effect of active components on strength development in alkali-activated low calcium fly ash cements
Published in Journal of Sustainable Cement-Based Materials, 2019
G. V. P. Bhagath Singh, Kolluru V. L. Subramaniam
XRD measurements were performed using a D2 PHASER (Bruker AXS, Karlsruhe, Germany) benchtop automated diffractometer which was equipped with the LYNXEYE super-speed position sensitive detector. Cu-Kα-radiation was used. Scans were performed between 2θ angles equal to 10 and 70°. The step size was 0.02° and the scan rate was 0.6 step per second. The operating voltage and current for X-ray tube generator were 30 kV and 10 mA, respectively. Quantitative phase analysis was performed with NIST SRM 676a α-Al2O3 as an external standard using TOPAS version 4.2 software (Bruker AXS GmbH, Karlsruhe, Germany). Crystal structures for known phases were taken from the inorganic crystal structure database(ICSD). Bound water content determined by the weight loss between 50and 600 °C was included for the calculation of phases and mass absorption coefficient of reacted samples.
A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data
Published in Science and Technology of Advanced Materials, 2018
Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki
We focused our search space to Li-containing compounds owing to their importance as fast ionic conductors for batteries. Structure coordinate data were collected from the Inorganic Crystal Structure Database (ICSD) [37]. Separate 1000 data-sets were taken as well from Materials Project [1], for analyzing the effect of training data-set size on prediction performance. Transition metal elements were excluded to generate a rather homogeneous data-set avoiding entries that may contribute large uncertainties in error measures related BG calculation (usually underestimated by DFT). Duplicates and unphysical structures were removed to form the model building and test sets. Additional information is available in Table S1 (ICSD-based DFT data) and S2 (material ID of Materials Project data) of Supporting Information.
Microstructural evolution and intermetallic formation in Zn-Mg hybrids processed by High-Pressure Torsion
Published in Philosophical Magazine, 2019
David Hernández-Escobar, Zia Ur Rahman, Hakan Yilmazer, Megumi Kawasaki, Carl J. Boehlert
The computed values were compared against tabulated crystal structure data from the Inorganic Crystal Structure Database (ICSD). The identified phases and their corresponding diffraction planes were labelled accordingly to highlight the formation of the different Zn-Mg phases during HPT processing.