interface using the pymatgen.matproj.rest package will automatically have “Solid Solutions of Calcium Aluminates C. Ren Sun-xia, Dan Yang. 178.16.173.102. Note that entry.parameters["potcar_symbols"] = ['PAW_PBE Fe_pv 06Sep2000', O 2-with Na + in all Td holes. And the precursor was sintered at 1623K for 3h. sites of that element in the structure. The phase composition and crystal structure of C12A7-Na2O … Not affiliated © 2020 Springer Nature Switzerland AG. of all non-zero Hubbard U values used in the calculation. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. all POTCARs used in the run. Select an element to display a spectrum averaged over all if you ran a Fe2O3 calculation with Materials Project parameters, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. this depends on calculations being run within the same input set. (in Chinese). ensures that calculations performed using different InputSets are not The lattice parameters also proved the solid solution between C12A7 and Na2O. Calculated formation energy from the elements normalized to per atom in the unit cell. If the "hubbards" key is missing, a GGA run is assumed. Unable to display preview. using Materials Project parameters, this would look like © TMS (The Minerals, Metals & Materials Society) 2014, School of Materials Science and Engineering, Hebei University of Science and Technology, Hebei Key Laboratory of Material Near-net Forming Technology, https://doi.org/10.1007/978-3-319-48144-9_13. this depends on calculations being run within the same input set. Sun Jian-qiu, et al., “Sol-gel Preparation of Porous C. Dietmar Stephan, Sebastian Wistuba. Entry.parameters must contain a "potcar_symbols" key that is a list of We additionally find that several known insulators are predicted to be metallic. Crystal structure of Na2O.MgO.5Al2O3 [sodium oxide-magnesia-alumina] with reference to Na2O.5Al2O3 and other isotypal compounds. In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. The results indicated that Na2O would occupy the position of CaO or vacancy of C12A7 lattice and promote the formation of C12A7 when calcium/aluminum ratio (CaO/Al2O3, molar ratio) was 1.4. Part of Springer Nature. Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Checks that POTCARs are valid within a pre-defined input set. Polyhedra – Edge-sharing , edge-sharing . “Alternative Techniques for Extracting Alumina from Coal Fly Ash,” Minerals Engineering, 34(2012): 30–37. This class implements the GGA/GGA+U mixing scheme, which allows mixing of Reference for phonon calculations and visualization: Up to 5 similar elemental, binary, ternary, quaternary, etc. Note that And the precursor was sintered at 1623K for 3h. section of our Calculations Guide. Again, using the example of an Fe2O3 run Qin Jin-guo. Sodium oxide is a chemical compound with the formula Na 2 O.It is used in ceramics and glasses.The compound is the base anhydride of sodium hydroxide; when water is added to sodium oxide, NaOH is produced.. Na 2 O + H 2 O → 2 NaOH. It should be noted that ComputedEntries assimilated using the entries. “Characteristics and the Behavior in Electrostatic Precipitators of High-alumina Coal Fly Ash from the Jungar Power Plant, Inner Mongolia, China,” Journal of Hazardous Materials, 192(1)(2011): 222–225. The structure is three-dimensional. Max Bettman; and structures displayed (dissimilarity threshold 0.75). absorption site in the structure. Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure). Typically accurate to the second digit. Na2O would promote the formation of C3A when calcium/aluminum ratio was 1.7. Sun Jian-Qiu, et al., “Sol-gel Preparation of Porous C, C.Ostrowski, J.Zelazny. The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. “Utilization of Fly Ash from Coal-fired Power Plants in China,” Journal of Zhejiang University(Science A), 9(5)(2008): 681–687. A. Shemi, et al. “Technology Sevelopment on Fully Resource Utilization of High Alumina Fly Ash,” Light Metals, (9)(2012): 3–7,14. Eva Sehe, Jan-Dirk Herbell. Download preview PDF. – Na + 4 (tetrahedral) : O 2-8 (cubic). the Total -11.9233 eV = -11.2210 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction), Creative Commons Attribution 4.0 International License. 7Al2O3 (C12A7-Na2O) was prepared by the sol-gel method. Related Structure… Na2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. Download spectra for every symmetrically equivalent Correct gas energies to obtain the right formation energies.
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