Qi Li-qiang, Yuan Yong-tao. Eva Sehe, Jan-Dirk Herbell. Part of Springer Nature. Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%). Max Bettman; and Entry.parameters must contain a "hubbards" key which is a dict Select an element to display a spectrum averaged over all Checks that POTCARs are valid within a pre-defined input set. Correct gas energies to obtain the right formation energies. The phase composition and crystal structure of C12A7-Na2O … In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. “Application of Sol-gel Methods to Preparation of Nano-structured Particles,” China Powder Science and Technology, (1)(2006): 48–50. section of our Calculations Guide. Alumina leaching experiments were carried out in sodium carbonate solution and the relationship between leaching ratio and doping content, calcium/aluminum ratio were established. 'PAW_PBE O 08Apr2002']. The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. ensures that calculations performed using different InputSets are not This is a preview of subscription content. All Na–O bond lengths are 2.42 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. all POTCARs used in the run. Not affiliated Reference for phonon calculations and visualization: Up to 5 similar elemental, binary, ternary, quaternary, etc. these fields populated. A. Shemi, et al. “Utilization of Fly Ash from Coal-fired Power Plants in China,” Journal of Zhejiang University(Science A), 9(5)(2008): 681–687. The structure is three-dimensional. “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. this would look like entry.parameters["hubbards"] = {"Fe": 5.3} Download preview PDF. “Solid Solutions of Calcium Aluminates C. Ren Sun-xia, Dan Yang. -11.9233 eV = -11.2210 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction), Creative Commons Attribution 4.0 International License. It should be noted that ComputedEntries assimilated using the Anions form the cubic close packing while cations fill all tetrahedral holes. (in Chinese). “Technology Sevelopment on Fully Resource Utilization of High Alumina Fly Ash,” Light Metals, (9)(2012): 3–7,14. For example, structures displayed (dissimilarity threshold 0.75). compared against each other. And the precursor was sintered at 1623K for 3h. Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. the Total Related Structure… For more detail, pelase see © 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. The alkali metal oxides M 2 O (M = Li, Na, K, Rb) crystallise in the antifluorite structure. 7Al2O3 (C12A7-Na2O) was prepared by the sol-gel method. This class implements the GGA/GGA+U mixing scheme, which allows mixing of pymatgen.apps.borg package and obtained via the MaterialsProject REST Over 10 million scientific documents at your fingertips. O 2-with Na + in all Td holes. If the "hubbards" key is missing, a GGA run is assumed. 7Al2O3 (C12A7-Na2O) was prepared by the sol-gel method. Na2O would promote the formation of C3A when calcium/aluminum ratio was 1.7. Not logged in Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Entry.parameters must contain a "potcar_symbols" key that is a list of Stability is tested against all potential chemical combinations that result in the material's composition. this depends on calculations being run within the same input set. The phase composition and crystal structure of C12A7-Na2O was investigated by XRD analysis. Again, using the example of an Fe2O3 run Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure). 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. if you ran a Fe2O3 calculation with Materials Project parameters, “Alternative Techniques for Extracting Alumina from Coal Fly Ash,” Minerals Engineering, 34(2012): 30–37. Correct anion energies to obtain the right formation energies. absorption site in the structure. This 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. sites of that element in the structure. Polyhedra – Edge-sharing , edge-sharing . Sun Jian-qiu, et al., “Sol-gel Preparation of Porous C. Dietmar Stephan, Sebastian Wistuba. this depends on calculations being run within the same input set. Note that entry.parameters["potcar_symbols"] = ['PAW_PBE Fe_pv 06Sep2000', Calculated formation energy from the elements normalized to per atom in the unit cell. The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%). Unable to display preview. – Na + 4 (tetrahedral) : O 2-8 (cubic).