Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals; MATEC Web of Conferences; Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016)

Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals; MATEC Web of Conferences; Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016)

Bibliographic Details
Parent link:	MATEC Web of Conferences Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016).— 2017.— [00006, 5 p.]
Corporate Author:	Национальный исследовательский Томский политехнический университет
Other Authors:	Obkhodskiy A. V. Artem Viktorovich, Popov A. S. Aleksandr Sergeevich, Zolotarev A. A. Alexey Andreevich, Kuznetsov S. G. Sergey Gennadjevich, Sachkov V. I. Victor Ivanovich
Summary:	Title screen Geometrical parameters (coordinates and angles) of CeO2 crystal lattice by molecular dynamics method are calculated. Calculated parameters of crystal lattice are applied for definition the energy band structure via Hartree-Fock method in an approximation to CO LCAO (crystal orbitals as linear combination of atomic orbitals) and using the model of cyclic cluster. Calculated minimum energy band p-d is within the value range of experimental data. Valence band maximum is 4.2 while minimum energy band p-d width is 2.8 eV Quantum-chemical calculations are accelerated by Schwarz inequality and direct inversion method in iterative subspace. The obtained mathematical model is implemented into software package for calculating material properties.
Language:	English
Published:	2017
Subjects:	электронный ресурс труды учёных ТПУ кристаллическая решетка материалы редкоземельные металлы численное исследование
Online Access:	https://doi.org/10.1051/matecconf/20179600006
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=655245

Similar Items

Separation of rare earth elements by zone recrystallization; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Estimation of the physico-chemical parameters of materials based on rare earth elements with the application of computational model; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
by: Mamaev K.
Published: (2016)

Investigation of supramolecular structure of the rare and rare-earth elements nanoparticles carrier when modified using microwave irradiation; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Data Visualization Tools for Materials Properties Research; MATEC Web of Conferences; Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016)
Published: (2017)

Properties of Polydisperse Tin-doped Dysprosium and Indium Oxides; MATEC Web of Conferences; Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016)
Published: (2017)

Periodic Sorption of Tungstate Ions on Anionite AV-17-8; MATEC Web of Conferences; Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016)
Published: (2017)

Excitation Frequencies of the Effects of Selective Drift of Solvated Cations in Moving Salts Solution; MATEC Web of Conferences; Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016)
Published: (2017)

Study of sulfur isotopes by vibrational spectroscopy and quantum chemistry; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

The preparation of the Ti-Al alloys based on intermetallic phases; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Spectrophotometric Procedure for Fast Reactor Advanced Coolant Manufacture Control; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

The effects of liquid-phase oxidation of multiwall carbon nanotubes on their surface characteristics; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Deformation and Damage Accumulation in a Ceramic Composite under Dynamic Loading; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Formation Structural Phase Gradients in Rail Steel During Long-Term Operation; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Ion-exchange separation and concentration of ions of rare-earth elements on fibrous sorbents; Key Engineering Materials; Vol. 670 : Multifunctional Chemical Materials and Technologies
Published: (2015)

Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015): 2nd International Symposium, 7–15 September 2015, Belokuriha, Russia; [proceedings]; IOP Conference Series: Materials Science and Engineering
Published: (2016)

Structure and phase composition of the superalloy on the basis of Ni-Al-Cr alloyed by Re and La; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Recent advances and future perspectives of nanosized zero- valent iron for extraction of heavy elements from metallurgical sludges; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Self-propagating high-temperature synthesis of the high- current emission lanthanum and niobium contained ceramics; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
by: Dolmatov O. Yu. Oleg Yurevich
Published: (2016)

Modification of Structural Phase State and Mechanical Properties of Poly-Grained Titanium Alloy Implanted by Aluminum Ions; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
Published: (2016)

Geophagy, Rare Earth Elements and Geochemical Endemics; Geosciences; Vol. 15, iss. 11
Published: (2025)

Rare Earth Elements as a causal Factor of Geophagy among herbivorous Animals; Doklady Earth Sciences; Vol. 499, iss. 1
Published: (2021)

Rare-Earth Elements in the Atmospheric Precipitation of the City of Blagoveshchensk; Geochemistry International; Vol. 56, iss. 2
by: Radomskaya V. I. Valentina Ivanovna
Published: (2017)

Modes of occurrence of rare earth elements in peat from Western Siberia; Journal of Geochemical Exploration; Vol. 184, pt. A
Published: (2017)

Application of the Gadolinium Isotopes Nuclei Neutron-Induced Excitation Process: Chap. 5; Rare Earth Elements and Their Minerals
by: Shamanin I. V. Igor Vladimirovich
Published: (2019)

The future companies in the Chinese rare earth elements market; Проблемы геологии и освоения недр; Т. 2
by: Zagaynov S. V.
Published: (2013)

Mathematical Model of Separation of Transplutonium andRare Earth Elements by Ion-Exchange Chromatography Method with Complexation During Elution; Chemical Engineering Transactions; Vol. 52
Published: (2016)

On the problem of rare earth element distribution in human organs and tissues (by the example of the inhabitants of Tomsk Region); Trace Elements in Human: new Perspectives
Published: (2009)

High-entropy functional materials based on oxides and fluorides of rare-earth elements; Физико-технические проблемы в науке, промышленности и медицине (ФТПНПМ-2019)
by: Marchenko V. O.
Published: (2019)

Distribution of Radioactive and Rare-Earth Elements in Soils of the Guangdong Province, China; Eurasian Soil Science; Vol. 52, iss. 6
Published: (2019)

Minerals of Rare Earth Elements in High-Phosphorus Ooidal Ironstones of the Western Siberia and Turgai Depression; Minerals; Vol. 10, iss. 1
Published: (2020)

High-entropy oxide systems based on rare-earth elements: synthesis and properties; Перспективы развития фундаментальных наук; Т. 2 : Химия
by: Amelichkin I. V.
Published: (2019)

Rare Earth Elements in Sediments from the Laptev Sea Shelf: Insight into Sources and Distribution Factors; Quaternary; Vol. 7, iss. 1
Published: (2024)

Rare earth elements in poplar leaves as indicators of geological environment and technogenesis; Environmental Science and Pollution Research (ESPR); Vol. 27, iss. 21
Published: (2020)

Curvature and Torsion of the Crystal Lattice in Deformed Polycrystalline Alloys; Bulletin of the Russian Academy of Sciences: Physics; Vol. 83, iss. 10
Published: (2019)

Rare Gas Solids
Published: (Berlin, Springer-Verlag, 1984)

Radiation change in the density of CaF2 crystals activated by rare-earth ions; Soviet Physics Journal; Vol. 16, № 11
by: Kalinin M. I.
Published: (1973)

Extraction of rare earth metals from magnet waste; Химия и химическая технология в XXI веке
by: Merkel K. I.
Published: (2019)

Intense red emission of mixed-alkali rare-earth free germanate glass-ceramics with Mn ions; Optical Materials Express; Vol. 12, iss. 5
Published: (2022)

Rare Earth Element Speciation in Miocene Brown Coals from the Sergeevskoe Deposit (Priamurie, Far East); Solid Fuel Chemistry; Vol. 56, iss. S1
Published: (2022)