jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. V. Garnov | Д. В. Абрамов | Д. Н. Бухаров | T. A. Khudaĭberganov | K S Khorkov | Anton Osipov | Svetlana V. Zhirnova | Aleksei O. Kucherik | S. M. Arakelyan
Source: Physics-Uspekhi (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Electrophysics of carbon 1D structures obtained in a laser experiment: models and demonstration Electrophysics of carbon 1D structures obtained in a laser experiment: models and demonstration, Garnov S.V., Abramov D.V., Bukharov D.N., Khudaiberganov T.A., Khor&rsquo;kov K.S., Osipov A.V., Zhirnova S.V., Kucherik A.O., Arakelyan S.M. Materials science ; Carbon fibers ; Laser ; Engineering physics ; Optics ; Physics ; Composite material Diamond and Carbon-based Materials Research ; Carbon Nanotubes in Composites ; Graphene research and applications
Authors: Junhua Gao | Xiaofeng Zhao | Zhengfu Cheng | Liangliang Tian
Source: Materials (article, 2023-07-29)
Field: Materials Science — Materials Chemistry

Theoretical Study on the Influence of the Anharmonic Effect on the Ionic Conductivity and Thermal Stability of 8 mol% Yttria-Stabilized Zirconia Solid Electrolyte Material YSZ is a promising material for resistive memory devices due to its high concentration of oxygen vacancies, which provide the high anion migration rates crucial for the manifestation of resistance switching in metal oxides. Therefore, investigating the ionic conductivity of YSZ is an important issue. The ionic conductivity and thermal stability of 8 mol% YSZ were studied using the theories and methods of solid-state physics and physical chemistry. The impact of anomalous atomic vibrations on the material was also explored, and the variation in the ion vibration frequency, electrical conductivity, and thermal stability coefficient of electrical conductivity with temperature was obtained. The results show that the ion conductivity of an 8 mol% YSZ solid electrolyte increases nonlinearly with temperature, with a smaller increase at lower temperatures and a larger increase at higher temperatures. Considering the anharmonic effect of ion vibrations, the electrolyte conductivity is higher than the result of the harmonic approximation, and the anharmonic effect becomes more significant at higher temperatures. Our research fills the gap in the current literature regarding the theoretical non-harmonic exploration of the ion conductivity and thermal stability factor of YSZ solid electrolytes. These results provide valuable theoretical guidance for the development and application of high-performance YSZ resistive memory devices in high-temperature environments. Yttria-stabilized zirconia ; Electrolyte ; Anharmonicity ; Materials science ; Ionic conductivity ; Conductivity ; Cubic zirconia ; Fast ion conductor ; Thermal conductivity ; Ion ; Thermal stability ; Electrical resistivity and conductivity ; Ionic bonding ; Analytical Chemistry (journal) ; Inorganic chemistry ; Composite material ; Condensed matter physics ; Chemistry ; Physical chemistry ; Electrode ; Ceramic ; Physics ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Advanced Memory and Neural Computing ; Ferroelectric and Piezoelectric Materials
Authors: Nicolas Josten | Sakia Noorzayee | О. Н. Мирошкина | Benjamin Zingsem | M. Acet | Ulf Wiedwald | Aslı Çakır | Markus E. Gruner | Michael Farle
Source: Physical review. B./Physical review. B (article, 2023-05-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Emergence of net magnetization by magnetic field biased diffusion in antiferromagnetic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>L</mml:mi><mml:mn>1</mml:mn></mml:mrow><mml:mn>0</mml:mn></mml:msub></mml:math> NiMn NiMn is a collinear antiferromagnet with high magnetocrystalline anisotropy ($K=\ensuremath{-}9.7\ifmmode\times\else\texttimes\fi{}{10}^{5}\phantom{\rule{4pt}{0ex}}\text{J}\phantom{\rule{0.16em}{0ex}}{\text{m}}^{\ensuremath{-}3}$). Through magnetic annealing of NiMn with excess Ni, strongly pinned magnetic moments emerge due to an imbalance in the distribution of Ni in the antiferromagnetic Mn sublattices. The results are explained with a model of magnetic field biased diffusion, supported by ab initio calculations. Another observation is the oxidation of Mn at the surface, causing an enrichment of Ni in the subsurface region. This leads to an additional ferromagnetic response appearing in the magnetization measurements, which can be removed by surface polishing. Magnetization ; Condensed matter physics ; Antiferromagnetism ; Anisotropy ; Materials science ; Ferromagnetism ; Magnetic anisotropy ; Annealing (glass) ; Magnetic field ; Physics ; Quantum mechanics ; Metallurgy Magnetic and transport properties of perovskites and related materials ; Magnetic properties of thin films ; Shape Memory Alloy Transformations
Authors: Ylva K. Hommedal | Ymir Kalmann Frodason | Lasse Vines | K. M. Johansen
Source: Physical Review Materials (article, 2023-03-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Trap-limited diffusion of Zn in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>β</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>Ga</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> Diffusion of Zn in (001)- and $(\overline{2}01)$-oriented $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Ga}}_{2}{\mathrm{O}}_{3}$ was studied using secondary-ion mass spectrometry and first-principles calculations based on hybrid and semilocal functionals. The $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Ga}}_{2}{\mathrm{O}}_{3}$ samples were sealed in quartz ampules together with a piece of metallic Zn and heated to temperatures of 900--1100 ${}^{\ensuremath{\circ}}\mathrm{C}$ for 1 h. The Zn concentration profiles as a function of depth were simulated by employing the trap-limited diffusion model. From this model the migration barrier for Zn diffusion was found to be ${E}_{m}=2.2\ifmmode\pm\else\textpm\fi{}0.2\phantom{\rule{4.pt}{0ex}}$ and $2.1\ifmmode\pm\else\textpm\fi{}0.1\phantom{\rule{4.pt}{0ex}}\phantom{\rule{0.28em}{0ex}}\mathrm{eV}$ in the (001) and ($\overline{2}01$) orientations of $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Ga}}_{2}{\mathrm{O}}_{3}$, respectively, with corresponding dissociation energies of ${E}_{d}$ = 3.5 $\ifmmode\pm\else\textpm\fi{}1.1$ and $3.2\ifmmode\pm\else\textpm\fi{}0.6\phantom{\rule{4.pt}{0ex}}\phantom{\rule{0.28em}{0ex}}\mathrm{eV}$. Results from the first-principles calculations predict an interstitialcy mechanism for the Zn diffusion when it is not in its trapped state. Using the nudged elastic band method, we obtain a barrier of 1.6 eV for migration of Zn split interstitials $({\mathrm{Zn}}_{i})$ in both the [001] and $[\overline{2}01]$ directions, in accordance with the results obtained from the trap-limited diffusion model. Interestingly, the Ga vacancy is found to be able to trap two Zn atoms forming a shallow donor complex labeled ${\mathrm{Zn}}_{i}{\mathrm{Zn}}_{\mathrm{Ga}}$. The energy needed for ${\mathrm{Zn}}_{i}$ to dissociate from this donor complex is estimated to be 2.99 eV, in reasonable agreement with the trap dissociation energies extracted from the diffusion model. Crystallography ; Diffusion ; Physics ; Materials science ; Thermodynamics ; Chemistry Ga2O3 and related materials ; ZnO doping and properties ; Electronic and Structural Properties of Oxides
Authors: D. Andruczyk | Rabel Rizkallah | D. O’Dea | Andrew Shone | S. P. Smith | Brandon Kamiyama | R. Maingi | C. Kessel | S. Smolentsev | T.W. Morgan | Fabio Romano
Source: Fusion Science & Technology (article, 2023-04-11)
Field: Materials Science — Materials Chemistry

Overview of Liquid-Metal PFC R&amp;D at the University of Illinois Urbana-Champaign The design and implementation of future flowing liquid-lithium plasma-facing components (LLPFCs) will be dependent on several factors. Of course, one of the most important is the need to be able to deal with high heat fluxes incident on the surface of the LLPFCs, but there are also several other important liquid-metal behaviors that have been identified for their critical impact on the feasibility of a LLPFC. One of these is the ability to constantly wet 100% of the plasma-facing component area and the best way to achieve that. Another key point is knowing and understanding the erosion and corrosion of the surfaces subject to a flowing liquid-lithium system and the ability for hydrogen and helium uptake by the system.The Center for Plasma Material Interactions (CPMI) has been tasked with looking at these various issues. The Mock-up Entry module for EAST device was used to investigate wetting and erosion effects and to design a suitable distribution and collection system with a liquid-lithium loop. The vapor shielding effects of lithium on the surface were also modeled and studied. A model coupling CRANE, an open-source global reaction network solver, and Zapdos, a plasma transport solver, is being developed to better understand the dynamics of the vapor cloud. Experiments on the Magnum-PSI at the Dutch Institute for Fundamental Energy Research have been carried out to study the vapor shielding effect and obtain experimental benchmarks to verify the model. Also, initial experiments using the Hybrid Illinois Device for Research and Applications have been performed to understand the pumping effects of lithium on helium.Experiments with a drop of liquid lithium (~100 mg) into a helium plasma have shown the ability of lithium to take out the cold recycling helium gas as well as hydrogen and oxygen impurity gases. The improvement in plasma performance was significant, and further understanding of this effect will have impacts on how future LLPFCs will be designed. Further investigation into the exact mechanism for helium pumping by lithium needs to be performed in the future. This paper presents a summary of the results obtained at the CPMI. Electromagnetic shielding ; Nuclear engineering ; Lithium (medication) ; Liquid metal ; Solver ; Materials science ; Plasma ; Mechanical engineering ; Environmental science ; Engineering physics ; Computer science ; Process engineering ; Physics ; Nuclear physics ; Composite material Fusion materials and technologies ; Magnetic confinement fusion research ; Nuclear Materials and Properties
Authors: J.C. Stimac | Chad Serrao | Jeremy K. Mason
Source: Journal of Nuclear Materials (article, 2023-07-19)
Field: Materials Science — Materials Chemistry

Dependence of simulated radiation damage on crystal structure and atomic misfit in metals Atom (system on chip) ; Radiation damage ; Materials science ; Crystallographic defect ; Embedded atom model ; Metal ; RADIUS ; Atomic radius ; Stacking ; Irradiation ; Dislocation ; Radiation ; Atomic physics ; Molecular physics ; Molecular dynamics ; Condensed matter physics ; Crystallography ; Chemistry ; Physics ; Metallurgy ; Nuclear physics ; Computational chemistry ; Composite material ; Nuclear magnetic resonance Nuclear Materials and Properties ; Fusion materials and technologies ; High-Temperature Coating Behaviors
Authors: Qing Hu | Yuan Li | Y. Frank Cheng
Source: Surface Science and Technology (article, 2023-09-27)
Field: Materials Science — Metals and Alloys

Distribution of hydrogen atoms at metallurgical microphases of X52 pipeline steel studied by scanning Kelvin probe force microscopy and finite element modelling Abstract The work combined scanning Kelvin probe force microscopy measurements and finite element modelling to study the diffusion and distribution of hydrogen (H) atoms at metallurgical microphases contained in X52 pipeline steel. Results show that the pearlite contained in the steel is more stable than the ferrite during electropolishing, as indicated by the measured topographic profiles and Volta potentials. The hydrogen (H)-charging enhances the electrochemical activity of both pearlite and ferrite, as shown by increased Volta potential and thus the decreased work function. As the H-charging time increases, the Volta potentials of both phases further increase, implying that their activities increase with the H-charging time. The pearlite has a greater Volta potential and thus a lower work function than the ferrite. This is associated with more H atoms accumulating at the pearlite than at the ferrite. The H atom diffusion and accumulation are affected by H diffusivity at phase boundaries, H-trap binding energy and the number of traps in the steel. Pearlite ; Kelvin probe force microscope ; Atom probe ; Materials science ; Ferrite (magnet) ; Electropolishing ; Hydrogen ; Metallurgy ; Thermal diffusivity ; Diffusion ; Austenite ; Analytical Chemistry (journal) ; Microstructure ; Composite material ; Atomic force microscopy ; Thermodynamics ; Nanotechnology ; Chemistry ; Electrode Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Force Microscopy Techniques and Applications
Authors: Su-Yu 宿雨 Xu 徐 | Miao 淼 Yu 于 | Dong-Yang 东阳 Yuan 袁 | Bo 博 Peng 彭 | Lei 磊 Yuan 元 | Yu-Ming 玉明 Zhang 张 | Ren-Xu 仁需 Jia 贾
Source: Chinese Physics B (article, 2023-10-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Physical mechanism of oxygen diffusion in the formation of Ga<sub>2</sub>O<sub>3</sub> Ohmic contacts The formation of low-resistance Ohmic contacts in Ga 2 O 3 is crucial for high-performance electronic devices. Conventionally, a titanium/gold (Ti/Au) electrode is rapidly annealed to achieve Ohmic contacts, resulting in mutual diffusion of atoms at the interface. However, the specific role of diffusing elements in Ohmic contact formation remains unclear. In this work, we investigate the contribution of oxygen atom diffusion to the formation of Ohmic contacts in Ga 2 O 3 . We prepare a Ti/Au electrode on a single crystal substrate and conduct a series of electrical and structural characterizations. Using density functional theory, we construct a model of the interface and calculate the charge density, partial density of states, planar electrostatic potential energy, and I – V characteristics. Our results demonstrate that the oxygen atom diffusion effectively reduces the interface barrier, leading to low-resistance Ohmic contacts in Ga 2 O 3 . These findings provide valuable insights into the underlying mechanisms of Ohmic contact formation and highlight the importance of considering the oxygen atom diffusion in the design of Ga 2 O 3 -based electronic devices. Ohmic contact ; Materials science ; Diffusion ; Atom (system on chip) ; Chemical physics ; Electrode ; Titanium ; Density functional theory ; Contact resistance ; Diffusion barrier ; Oxygen ; Nanotechnology ; Condensed matter physics ; Physical chemistry ; Computational chemistry ; Thermodynamics ; Chemistry ; Metallurgy ; Physics ; Computer science Ga2O3 and related materials ; ZnO doping and properties ; Advanced Photocatalysis Techniques
Authors: B. Greenberg | Kevin Anderson | Alan G. Jacobs | Austin J. Cendejas | Jenifer R. Hajzus | Eric A. Patterson | James A. Wollmershauser | Boris N. Feigelson
Source: Journal of Vacuum Science & Technology A Vacuum Surfaces and Films (article, 2023-12-28)
Field: Materials Science — Materials Chemistry

Conformal coating of macroscopic nanoparticle compacts with ZnO via atomic layer deposition Conformal atomic layer deposition (ALD) inside macroscopic nanoporous solids with aspect ratios greater than 103 can require ALD reactant exposures on the order of 103 Torr-s or greater. For some ALD chemistries, such large exposures raise the concern of non-self-limiting deposition. In the case of ZnO ALD from diethylzinc (DEZ) and H2O, exposures in the 10–103 Torr-s range have resulted in metallic Zn deposition at typical temperatures used for ZnO ALD on wafers (e.g., ∼180 °C). This Zn deposition can be suppressed by lowering the deposition temperature, but this slows H2O desorption and, thus, can necessitate impractically long purge times. In this work, we use static-dose ALD with DEZ and H2O exposures &amp;gt;104 Torr-s to deposit ZnO inside Al2O3 nanoparticle compacts (NPCs) with 50.5 ± 0.3% porosity, 100 nm NP diameter, 1.55 ± 0.05 mm thickness, and an aspect ratio of 7800 ± 200 (based on the half-thickness), and we explore a novel approach to the deposition temperature, T: T is cycled between 160 °C (for H2O purges) and 120 °C (for all other steps). For comparison, we also deposit ZnO with T held constant at 120 or 160 °C. Whereas the T = 160 °C process results in Zn metal deposition and nonuniform infiltration, the temperature-cycled process yields apparently self-limiting ZnO deposition at a growth per cycle (GPC) of ∼2.1 Å/cyc, forming an electrically conductive ZnO network that is uniform throughout the thickness of the NPC, with the exception of some ZnO depletion near the NPC surfaces, possibly due to the (unoptimized) long DEZ purge time. The T = 120 °C process produces similar results, although the GPC is slightly elevated, indicating diminished removal of H2O and/or OH during purges. We employ scanning electron microscopy with energy-dispersive x-ray spectroscopy, x-ray diffractometry, electrical resistivity measurements, and ALD chamber pressure analysis in our comparison of the three ALD processes. Atomic layer deposition ; Conformal coating ; Deposition (geology) ; Materials science ; Nanoporous ; Nanoparticle ; Coating ; Wafer ; Chemical engineering ; Nanotechnology ; Porosity ; Torr ; Layer (electronics) ; Composite material ZnO doping and properties ; Semiconductor materials and devices ; Catalytic Processes in Materials Science
Authors: Nurhan Gümrükçüoğlu | Muhammad Imran | Inam Iqbal
Source: Istanbul Journal of Pharmacy (article, 2023-12-28)
Field: Chemistry — Organic Chemistry

Synthesis, characterization and antimicrobial activity of some novel 4-amino-5- phenyl-4H-1,2,4-triazole-3-thiol derivatives Background and aims: The discovery of new antifungals and antimicrobials to overcome resistance has always been a crucial topic for sustainable world health. Since sulfur-containing triazole heterocycles derivatives have shown greater interest due to their valuable applications, we reported herein, the synthesis of some mercaptotriazole derivatives to discover underlying structural requirements for antimicrobial and antifungal activity.Methods: Firstly, the benzoic acid hydrazide was synthesized. Then it was reacted with carbon disulfide in the solution of alkali ethanol to give potassium dithiocarbazinate salt. Then the basic nucleus 4-amino-5-phenyl-1-4H-1,2,4-triazole-3-thiol was prepared by cyclization of potassium salt with hydrazine hydrate. After that, a condensation reaction with different aldehydes was conducted to synthesize Schiff bases, which were cyclized by treating with thioglycolic acid to prepare desired compounds.Results: All the synthesized compounds were confirmed by their melting point, FTIR, 1H-NMR, and 13C-NMR spectra, elemental analysis was determined for their antimicrobial activity by using a simple susceptibility screening test with agar-well diffusion. Few compounds showed promising activity against bacteria and yeast-like fungi.Conclusion: 4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol derivatives proved promising antimicrobial activities. Antimicrobial ; 1,2,4-Triazole ; Thiol ; Chemistry ; Combinatorial chemistry ; Triazole ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Click Chemistry and Applications
Authors: Reagan L. Mohlala | Thompho Jason Rashamuse | E. Mabel Coyanis
Source: Preprints.org (preprint, 2023-06-05)
Field: Chemistry — Organic Chemistry

Multicomponent Reactions as an Efficient and Facile Alternative Route in Organic Synthesis and Applications Multicomponent reactions (MCRs) have been used for more than a century; since their discovery in 1850 by Strecker. To date, MCRs route is regarded as a beneficial strategy due to its capacity to quickly produce molecular diversity and structural complexity of interest for a variety of applications. Despite having famous MRCs such as the Ugi, Passerini, Biginelli, and Hantzsch, this re-view portrays the importance of MCRs in the synthesis of desired products towards applications such as medicinal purposes, sustainable chemistry, and polymerisation. MCRs provide ad-vantages such as reducing the number of sequential multiple reactions to one step, atom economy, recyclable catalysts, mild conditions, preventing waste and reduce solvent use. Atom economy ; Variety (cybernetics) ; Strecker amino acid synthesis ; Organic synthesis ; Chemistry ; Biginelli reaction ; Catalysis ; Combinatorial chemistry ; Biochemical engineering ; Computer science ; Organic chemistry ; Engineering ; Enantioselective synthesis ; Artificial intelligence Multicomponent Synthesis of Heterocycles ; Synthesis of Tetrazole Derivatives ; Synthesis and biological activity
Authors: Dinara Amankulova | Gulzat Berganayeva | Bates Kudaibergenova | D. Zhetpisbay | Ayshagul Sharipova | Moldyr Dyusebaeva
Source: Molecules (review, 2023-03-15)
Field: Chemistry — Organic Chemistry

Recent Advances in the Synthesis and Applications of m-Aryloxy Phenols Since phenol derivatives have high potential as building blocks for the synthesis of bioactive natural products and conducting polymers, many synthesis methods have been invented. In recent years, innovative synthetic methods have been developed for the preparation of m-aryloxy phenols, which has allowed for the preparation of complex m-aryloxy phenols with functional groups, such as esters, nitriles, and halogens, that impart specific properties of these compounds. This review provides an overview of recent advances in synthetic strategies for m-aryloxy phenols and their potential biological activities. This paper highlights the importance of m-aryloxy phenols in various industries, including plastics, adhesives, and coatings, and it discusses their applications as antioxidants, ultraviolet absorbers, and flame retardants. Phenols ; Phenol ; Chemistry ; Organic chemistry ; Combinatorial chemistry ; Halogen ; Polymer Chemical Synthesis and Reactions ; Synthesis of Organic Compounds ; Synthesis of Indole Derivatives