A systematic DFT study of structure and electronic properties of titanium dioxide
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27376
Abstract: DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison… read more here.
Keywords: systematic dft; electronic properties; dft; dft study ... See more keywords
Study on Structure and Property of Lutetium Introduced Silicon Clusters LuSin (n = 3–10) and Their Anions with Density Functional Theory
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Cluster Science"
DOI: 10.1007/s10876-017-1225-x
Abstract: The geometries, electronic structures and properties including simulated photoelectron spectra (PES), adiabatic electron affinities (AEAs), and relative stability of LuSin (n = 3–10) and their anions were investigated adopting the ABCluster global search technique combined with density… read more here.
Keywords: lusin anions; density functional; property lutetium; structure ... See more keywords
Study of the Structure and Properties of Materials Based on Titanium Alloys Prepared by Direct Laser Deposition
Sign Up to like & getrecommendations! Published in 2017 at "Metallurgist"
DOI: 10.1007/s11015-017-0511-z
Abstract: The possibility is studied of preparing polymetal specimens of Ti and Ti–6Al–4V by direct laser deposition. The microstructure of deposited specimen zones given heat treatment shows a transition zone from (α+β) phase from the side… read more here.
Keywords: laser deposition; study structure; direct laser;
A Study of the Structure and Properties of Aluminum Alloys with Copper Produced Under Superfast Cooling of Melt
Sign Up to like & getrecommendations! Published in 2018 at "Metal Science and Heat Treatment"
DOI: 10.1007/s11041-018-0257-7
Abstract: The methods of x-ray diffraction analysis, electron microscopy and hardness measurement are used to compare the structures and properties of strips from Al – Cu alloys (5, 10 and 30 at.% Cu) obtained under the… read more here.
Keywords: cooling melt; study structure; structure properties; superfast cooling ... See more keywords
A new approach to the study of the structure of polyisoprene obtained by cationic polymerization
Sign Up to like & getrecommendations! Published in 2019 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-019-2425-3
Abstract: The use of the T2 filter in NMR studies allowed us to separate carbon atoms by their mobility in different fragments of the macromolecular chain of polyisoprene synthesized by cationic polymerization. The NMR signals of… read more here.
Keywords: cationic polymerization; approach study; new approach; polyisoprene ... See more keywords
Application of X-ray Technique to Study the Structure of Ultrafine-Grained Ferritic/Martensitic Steel
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Engineering and Performance"
DOI: 10.1007/s11665-019-04440-1
Abstract: In this work, x-ray diffraction and transmission electron microscopy (TEM) analyses have been applied to study the structure of ultrafine-grained (UFG) ferritic/martensitic steel as compared to coarse-grained samples subjected to standard treatment. The x-ray phase… read more here.
Keywords: ferritic martensitic; martensitic steel; steel; ray ... See more keywords
First-Principles Study of the Structure and Properties of Fe3Pd and Fe–Pd–Rh Alloys
Sign Up to like & getrecommendations! Published in 2020 at "Shape Memory and Superelasticity"
DOI: 10.1007/s40830-020-00268-0
Abstract: In the present work, the structural, magnetic and electronic properties of Rh-doped Fe–Pd alloys were studied by means of the first-principles approach. The calculations of the lattice parameters, formation energy, magnetic moments and total and… read more here.
Keywords: principles study; properties fe3pd; structure; structure properties ... See more keywords
Multiscale study of the structure and hydrogen storage capacity of an aluminum metal-organic framework
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.04.258
Abstract: Abstract First-principles calculations based on density functional theory and Grand Canonical Monte Carlo (GCMC) simulations are carried out to study the structure of a new Aluminum Metal-Organic Framework, MOF-519, and the possibility of storing molecular… read more here.
Keywords: storage; capacity; hydrogen; structure ... See more keywords
Comparative study of structure and phase transitions in Fe-(25–27)%Ga alloys
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.152030
Abstract: Abstract A wide range of complementary research technique - XRD, SEM, TEM, MFM, HV, and low temperature heat capacity, in situ neutron diffraction, resistivity, vibrating sample magnetometry, internal friction, dilatometry, and differential scanning calorimetry -… read more here.
Keywords: phase; structure phase; phase transitions; study structure ... See more keywords
Study on the structure, thermal and optical properties in Cr2O3-incorporated MgO-Al2O3-SiO2-B2O3 glass
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Non-Crystalline Solids"
DOI: 10.1016/j.jnoncrysol.2018.08.004
Abstract: Abstract Study of 20MgO-20Al2O3-57SiO2 (MAS) glasses occupies a crucial position for optimizing glass performances for industrial applications. Here, we employed Cr2O3 dopant, and successfully prepared series of 20MgO-(20-x)Al2O3-57SiO2-3B2O3-xCr2O3 (MASBC) glasses with a doping level, denoted… read more here.
Keywords: structure thermal; glass; optical properties; properties cr2o3 ... See more keywords
Study the structure and electrochemical performance of BaTiO3/S electrode for magnesium-ion batteries
Sign Up to like & getrecommendations! Published in 2021 at "Materials Letters"
DOI: 10.1016/j.matlet.2020.129033
Abstract: Abstract This paper is an attempt to design new cathodic materials for rechargeable magnesium batteries (RMBs) via combining sulfur (S) with BaTiO3 (BTO) by a sono-chemical method. X-ray diffraction (XRD) demonstrates that the introduction of… read more here.
Keywords: batio3 bto; magnesium; electrochemical performance; study structure ... See more keywords