First Principles Computer Simulation of the Defect Chemistry of Rutile TiO2

1996 ◽  
Vol 453 ◽  
Author(s):  
I. Dawson ◽  
P. D. Bristowe ◽  
J. A. White ◽  
M. C. Payne
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Experimental Studies ◽  
Parallel Computer ◽  
Model Calculations ◽  
Interesting Insight ◽  
First Results ◽  
Dominant Point ◽  
Defect Mechanism

AbstractThere exists a long-standing controversy concerning the nature of the dominant point defect mechanism in rutile TiO2. Previous classical shell model calculations by Catlow el al [1] find a strong preference for Schottky as opposed to Frenkel-type defects, lending support for oxygen vacancy rather than titanium interstitial compensation in reduced rutile. However, reviews of experimental studies [2], show that many conflicting conclusions have been reached. Ab initio total-energy calculations have been performed on a parallel computer to help resolve this controversy. First results indicate a Schottky formation energy (of the bound Schottky trio) consistent with the Mott-Littleton values of Catlow et al [1]. A first attempt is made at calculating the heat of reduction through determination of the formation energy of a neutral oxygen atom vacancy. As a. result some interesting insight is gained into the redox chemistry of reduced rutile.

Improvement Of Curvilinear Diagrams Of Concrete Deformation

2019 ◽  
pp. 99-104
Keyword(s):  
Reinforced Concrete ◽  
Peak Load ◽  
Experimental Studies ◽  
Concrete Structures ◽  
Deformation Model ◽  
Reinforced Concrete Structures ◽  
Significant Difference ◽  
Deformation Diagrams

Problems when calculating reinforced concrete structures based on the concrete deformation under compression diagram, which is presented both in Russian and foreign regulatory documents on the design of concrete and reinforced concrete structures are considered. The correctness of their compliance for all classes of concrete remains very approximate, especially a significant difference occurs when using Euronorm due to the different shape and sizes of the samples. At present, there are no methodical recommendations for determining the ultimate relative deformations of concrete under axial compression and the construction of curvilinear deformation diagrams, which leads to limited experimental data and, as a result, does not make it possible to enter more detailed ultimate strain values into domestic standards. The results of experimental studies to determine the ultimate relative deformations of concrete under compression for different classes of concrete, which allowed to make analytical dependences for the evaluation of the ultimate relative deformations and description of curvilinear deformation diagrams, are presented. The article discusses various options for using the deformation model to assess the stress-strain state of the structure, it is concluded that it is necessary to use not only the finite values of the ultimate deformations, but also their intermediate values. This requires reliable diagrams "s–e” for all classes of concrete. The difficulties of measuring deformations in concrete subjected to peak load, corresponding to the prismatic strength, as well as main cracks that appeared under conditions of long-term step loading are highlighted. Variants of more accurate measurements are proposed. Development and implementation of the new standard GOST "Concretes. Methods for determination of complete diagrams" on the basis of the developed method for obtaining complete diagrams of concrete deformation under compression for the evaluation of ultimate deformability of concrete under compression are necessary.

Determination of the Recent Tectonic Movements Using GPS and Insar Methods; The First Results From the Eastern Part of the Gediz Graben

2015 ◽  
Author(s):  
Fatih POYRAZ ◽  
Orhan TATAR ◽  
Kemal Özgür HASTAOĞLU ◽  
İbrahim TİRYAKİOĞLU ◽  
Önder GÜRSOY ◽  
...  
Keyword(s):  
First Results ◽  
Tectonic Movements

Energetic properties of peat saturated with petroleum products

2020 ◽  
Vol 13 (2) ◽  
pp. 105-109
Author(s):  
E. S. Dremicheva
Keyword(s):  
Crude Oil ◽  
Diesel Fuel ◽  
Energy Use ◽  
Experimental Studies ◽  
Calorific Value ◽  
Petroleum Products ◽  
Ash Content ◽  
Motor Oil ◽  
Initial Sample

This paper presents a method of sorption using peat for elimination of emergency spills of crude oil and petroleum products and the possibility of energy use of oil-saturated peat. The results of assessment of the sorbent capacity of peat are presented, with waste motor oil and diesel fuel chosen as petroleum products. Natural peat has been found to possess sorption properties in relation to petroleum products. The sorbent capacity of peat can be observed from the first minutes of contact with motor oil and diesel fuel, and significantly depends on their viscosity. For the evaluation of thermal properties of peat saturated with petroleum products, experimental studies have been conducted on determination of moisture and ash content of as-fired fuel. It is shown that adsorbed oil increases the moisture and ash content of peat in comparison with the initial sample. Therefore, when intended for energy use, peat saturated with petroleum products is to be subjected to additional drying. Simulation of net calorific value has been performed based on the calorific values of peat and petroleum products with different ratios of petroleum product content in peat and for a saturated peat sample. The obtained results are compared with those of experiments conducted in a calorimetric bomb and recalculated for net calorific value. A satisfactory discrepancy is obtained, which amounts to about 12%. Options have been considered providing for combustion of saturated peat as fuel (burnt per se and combined with a solid fuel) and processing it to produce liquid, gaseous and solid fuels. Peat can be used to solve environmental problems of elimination of emergency spills of crude oil and petroleum products and as an additional resource in solving the problem of finding affordable energy.

EXPERIMENTAL STUDIES OF REINFORCED CONCRETE STRUCTURES WITH CROSS-SHAPED SPATIAL CRACK UNDER TORSION WITH BENDING

2020 ◽  
Vol 92 (6) ◽  
pp. 13-25
Author(s):  
Vl.I. KOLCHUNOV ◽  
◽  
A.I. DEMYANOV ◽  
M.M. MIHAILOV ◽  
◽  
...  
Keyword(s):  
Reinforced Concrete ◽  
Experimental Determination ◽  
Calculation Method ◽  
Experimental Studies ◽  
Concrete Structures ◽  
Design Parameters ◽  
Reinforced Concrete Structures ◽  
Experimental Scheme

The article offers a method and program for experimental studies of reinforced concrete structures with cross-shaped spatial crack under torsion with bending, the main purpose of which is to check the design assumptions and experimental determination of the design parameters of the proposed calculation method. The conducted experimental studies provide an opportunity to test the proposed calculation apparatus and clarify the regularities for determining deflections, angles of rotation of extreme sections, and stresses in the compressed zone of concrete. For analysis, the article presents a typical experimental scheme for the formation and development of cracks in the form of a sweep, as well as characteristic graphs of the dependence of the angles of rotation of end sections.

The early growth process of helium blistering in tungsten and molybdenum: First-principles and statistical model calculations

2021 ◽  
Vol 550 ◽  
pp. 152938
Author(s):  
Kun Jie Yang ◽  
Yue-Lin Liu ◽  
Hai-Hong Li ◽  
Peng Shao ◽  
Xu Zhang ◽  
...  
Keyword(s):  
Statistical Model ◽  
First Principles ◽  
Growth Process ◽  
Early Growth ◽  
Model Calculations

scholarly journals Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Sahib Hasan ◽  
Khagendra Baral ◽  
Neng Li ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Physical Properties ◽  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculations ◽  
Chalcogenide Semiconductors ◽  
Optical And Mechanical Properties ◽  
Very Large Database ◽  
Unique Composition ◽  
Fundamental Physical

AbstractChalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Matteo Rinaldi ◽  
Matous Mrovec ◽  
Manfred Fähnle ◽  
Ralf Drautz
Keyword(s):  
Spin Wave ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Observing UT1-UTC with VGOS

2021 ◽  
Vol 73 (1) ◽  
Author(s):  
Rüdiger Haas ◽  
Eskil Varenius ◽  
Saho Matsumoto ◽  
Matthias Schartner
Keyword(s):  
Standard Deviation ◽  
Reference Frame ◽  
Earth Rotation ◽  
Space Observatory ◽  
International Earth Rotation ◽  
Onsala Space Observatory ◽  
X Band ◽  
First Results

AbstractWe present first results for the determination of UT1-UTC using the VLBI Global Observing System (VGOS). During December 2019 through February 2020, a series of 1 h long observing sessions were performed using the VGOS stations at Ishioka in Japan and the Onsala twin telescopes in Sweden. These VGOS-B sessions were observed simultaneously to standard legacy S/X-band Intensive sessions. The VGOS-B data were correlated, post-correlation processed, and analysed at the Onsala Space Observatory. The derived UT1-UTC results were compared to corresponding results from standard legacy S/X-band Intensive sessions (INT1/INT2), as well as to the final values of the International Earth Rotation and Reference Frame Service (IERS), provided in IERS Bulletin B. The VGOS-B series achieves 3–4 times lower formal uncertainties for the UT1-UTC results than standard legacy S/X-band INT series. The RMS agreement w.r.t. to IERS Bulletin B is slightly better for the VGOS-B results than for the simultaneously observed legacy S/X-band INT1 results, and the VGOS-B results have a small bias only with the smallest remaining standard deviation.

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