Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Aerospace
Jintao Chen, Mingxia Liu, Yuxiang Zhu, Kairu Jin, Zhenyu Tian, Lijun Yang, Chong -Wen Zhou
Summary: The chemical kinetics of hydrogen atom (H-atom) abstraction reactions from nor-bornadiene (NBD) by five radicals (H, O(3P), OH, CH3, and HO2), and the unimolecular reac-tions of three NBD derived radicals, were studied through high-level ab-initio calculations. The results show that the H-atom abstraction reactions from the a-carbon atom of NBD are the most critical channels at low temperatures. Total rate constants for H-atom abstraction reactions by OH radical are also the fastest among all of the reaction channels investigated at the temperature range from 298.15 to 2000 K.
PROPULSION AND POWER RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Summary: A thorough theoretical analysis using density functional theory (DFT) has been performed to investigate the general physical features of RbTaSi and RbTaGe alloys. It is found that these alloys have stable ferromagnetic phase and exhibit half-metallic nature, making them suitable for spintronic applications.
Article
Physics, Multidisciplinary
Sara Chaba Mouna, Missoum Radjai, Abdelmadjid Bouhemadou, Djamel Houatis, Djamel Allali, Saber Saad Essaoud, Saad Bin-Omran
Summary: In this study, we used the ab initio pseudopotential plane wave approach to investigate the properties of BaXCl3 (X = Li, Na) perovskites under hydrostatic pressures. The results showed that both BaLiCl3 and BaNaCl3 perovskites remained mechanically stable up to 18 GPa and several important parameters were calculated. These findings provide a more comprehensive understanding of the structural and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure.
Article
Physics, Applied
Bibo Zhong, Jinying Zhu
Summary: Third-order elastic constants (TOEC) are crucial in nonlinear material characterization, but measuring them is laborious and prone to large error margins. This study experimentally determined TOEC of an aluminum sample and showed that the thermal modulation test is a potential method for accurately measuring TOEC and absolute acoustic nonlinearity parameters.
APPLIED PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
F. Djeghloul, Y. Medkour, M. Kharoubi, N. Bouarissa, A. Roumili
Summary: The electronic structure, optical and thermodynamic properties of M3GeMgN4 (M = Sr or Ba) nitrides were investigated using first-principles calculations. The results show good agreement with experimental data in terms of equilibrium lattice parameters and inter-atomic bond-lengths. The compounds were found to be mechanically stable and elastically soft, ductile and anisotropic. Both Sr3GeMgN4 and Ba3GeMgN4 exhibit semiconductor behavior with respective energy gaps of 1.476 eV and 1.194 eV. The chemical bonding in these semiconductors is primarily covalent, originating from hybridized states of Ge-N and Mg-N. The nitrides display moderate dielectric properties and high absorbance in the visible and UV range, making them suitable for optoelectronic applications. Phononic dispersion curves confirm the dynamical stability of the crystals.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Physics, Applied
Shuo Huang, Jie Cheng, Lei Liu, Wei Li, Hongyun Jin, Levente Vitos
Summary: This work investigates the thermo-elastic properties of a group of rare-earth-free high-entropy alloys with hcp structures. It is found that these alloys exhibit high elastic isotropy and large elastic softening resistance. The calculated results are in good agreement with experimental measurements.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Gohar Ayub, Abdur Rauf, Mudasser Husain, Ali Algahtani, Vineet Tirth, Tawfiq Al-Mughanam, Abdulaziz H. Alghtani, Nourreddine Sfina, Nasir Rahman, Mohammad Sohail, Rajwali Khan, Ahmed Azzouz-Rached, Aurangzeb Khan, Nora Hamad Al-Shaalan, Sarah Alharthi, Saif A. Alharthy, Mohammed A. Amin
Summary: In this study, the properties of fluoroperovskites are computed and examined using density functional theory with different approximations. The lattice parameters and fundamental physical properties of TlXF3 (X = Be, Sr) ternary fluoroperovskite compounds are investigated. The results show that both compounds are insulators with stable and strong mechanical properties. Based on our computations, these compounds have potential applications in industry, providing a reference for future work.
Article
Materials Science, Multidisciplinary
Ammar Benamrani, Salah Daoud, Manal M. Abdus Salam, Hamza Rekab-Djabri
Summary: In this study, ab-initio calculations were performed to investigate the equation of state parameters, elastic constants, and thermal properties of Yttrium-Rhodium (YRh) rare earth intermetallic compound. The results show good agreement with experimental data for lattice parameters and theoretical values for elastic constants. The compound is found to be mechanically stable and ductile in its B2 structure. Additionally, thermodynamic properties were studied and it was observed that various quantities exhibit different behaviors with increasing temperature.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Siebe Vanlommel, Alexander E. J. Hoffman, Sam Smet, Sambhu Radhakrishnan, Karel Asselman, C. Vinod Chandran, Eric Breynaert, Christine E. A. Kirschhock, Johan A. Martens, Veronique Van Speybroeck
Summary: This study investigates the effect of hydration on the Al-27 NMR parameters of the ultracrystalline K,Na-compensated aluminosilicate JBW zeolite using experimental and computational techniques. It demonstrates that water and extraframework species have a direct impact on NMR fingerprints, and highlights the importance of NMR in characterising aluminium distribution in zeolites under operating conditions.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Fatiha Saidi, Ouahiba Ouadah, Nawel Ameur
Summary: This study employed density functional theory to investigate the properties of rare Earth-magnesium alloys and found two alloys with exceptional shear resistance and stiffness. Principal component analysis revealed trends and correlations among the material properties, providing insights into their potential industrial applications.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Mingqing Liao, Yong Liu, Yi Wang, Fei Zhou, Nan Qu, Tianyi Han, Danni Yang, Zhonghong Lai, Zi-Kui Liu, Jingchuan Zhu
Summary: In this study, the higher-order effects on the third-order elastic constants (TOECs) of diamond were investigated using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The results showed that these higher-order effects are significant and cannot be neglected in shock wave experiments and similar calculations, leading to substantial errors. By considering higher-order elastic response up to fifth order, the convergence of TOECs against maximum strain was significantly improved, resolving discrepancies between various theoretical methods and experiments.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Joel Martial Balkoulga, Antoine Bere, Sidiki Zongo, Viwanou Hounkpati, Moussa Sougoti, Sie Zacharie Kam, Jun Chen, Pierre Ruterana
Summary: The structural and elastic properties of the oxide perovskite HoMnO3 were investigated using density functional theory (DFT) calculations. The results showed that the hexagonal and orthorhombic structures were the most stable, and all the compounds were thermodynamically stable. The calculated values of the bulk modulus and elastic constants were comparable to those obtained from experimental and theoretical studies on other perovskites.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
L. Debache, Y. Medkour, F. Djeghloul, K. Haddadi, S. Berri, M. Kharoubi, N. Bouarissa, N. Guechi, A. Roumili
Summary: Ab initio calculations based on density functional theory are used to investigate the mechanical, electronic, optical and transport properties of Ca5Si2N6 and Sr5Ge2N6 nitrides. The results show that these compounds are thermodynamically stable, with Ca5Si2N6 having the best stability. The electronic properties reveal that these nitrides are semiconductors, with Ca5Si2N6 having a direct energy gap of 3.55 eV. The optical response analysis suggests potential applications for Ca5Si2N6 and Sr5Ge2N6, and the thermo-electric properties indicate that these nitrides are favorable candidates for thermoelectric applications at low and room temperatures.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Optics
Andrea Pietropolli Charmet, Paolo Stoppa, Alessandra De Lorenzi, Mattia Melosso, Andre Achilli, Luca Dore, Cristina Puzzarini, Elisabetta Cane, Filippo Tamassia
Summary: The present work combines theoretical and spectroscopic methods to characterize the isotopologues of mono-deuterated chloromethane and provides reliable spectroscopic data for future studies. Ab initio calculations are used to accurately predict the equilibrium structure and spectroscopic parameters. The rotational spectra of different isotopologues are recorded and analyzed, and their values are in good agreement with the computed ones. The gas-phase infrared spectra of CH2DCl are investigated, and the vibrational structure is accurately described using fundamental, overtone, and combination bands.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2023)
Article
Computer Science, Information Systems
Gennady Kvashnin, Boris Sorokin, Nikita Asafiev, Viacheslav Prokhorov, Andrei Sotnikov
Summary: This study investigates the propagation of microwave acoustic waves in various diamond-based piezoelectric structures and observes the change in quality factor under metal film deposition. The experimental results are in accordance with the finite element method data. The study finds that the diamond-based high overtone bulk acoustic resonator shows a relatively small decrease in quality factor under the effect of metal layers in a wide microwave band, which is an important finding. Additionally, the operational resonant frequencies also vary with film thickness, which can be explained by the difference in acoustic impedances between diamond and metal films.
Article
Physics, Applied
Boris P. Sorokin, Nikita O. Asafiev, Danila A. Ovsyannikov, Gennady M. Kvashnin, Mikhail Yu. Popov, Nikolay V. Luparev, Anton V. Golovanov, Vladimir D. Blank
Summary: This paper presents an integrated measuring system using a diamond anvil cell and a high overtone bulk acoustic resonator for studying the behavior of materials under high pressure. The system offers advantages such as the application of microwave frequency, measurement of Q-factor changes under pressure, and a compact size.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
A. T. Matveev, K. L. Firestein, A. S. Konopatsky, I. N. Volkov, D. V. Leybo, A. P. Koskin, A. A. Vedyagin, D. V. Golberg, P. B. Sorokin, D. V. Shtansky
Summary: A new simple and scalable method for synthesizing nanocrystalline Pt-containing hexagonal boron oxynitride (Pt/BN(O)) is proposed. Pt is present only in the form of single atoms (SAs) and clusters at a minimum content of 0.0085 wt%. This sample shows high catalytic activity for CO oxidation with a specific CO2 productivity as high as 176 molCO2/gPt/h at 300 degrees C, and it retains its activity after four cycles.
Article
Chemistry, Physical
Anton S. Konopatsky, Denis V. Leybo, Vladislava V. Kalinina, Igor L. Zilberberg, Liubov Yu. Antipina, Pavel B. Sorokin, Dmitry V. Shtansky
Summary: Through defect engineering and polyol synthesis, silver and MgO nanoparticles supported on defective h-BN support with high catalytic activity were obtained. The enhanced catalytic activity of Ag/MgO/h-BN materials is attributed to the synergistic effect of h-BN surface defects, ultrafine Ag and MgO nanoparticles anchored at the defect edges, and MgO/Ag heterostructures.
Article
Chemistry, Physical
Andrei T. Matveev, Liubov A. Varlamova, Anton S. Konopatsky, Denis Leybo, Ilia N. Volkov, Pavel B. Sorokin, Xiaosheng Fang, Dmitry Shtansky
Summary: This study provides a detailed examination of the optical absorbance of methylene blue (MB) solutions and the nonlinear relationship between absorbance and concentration. It reveals a significant change in absorbance within a specific concentration range, attributed to the formation of MB dimers and trimers. Additionally, the study highlights the thermally induced discoloration effect in MB solutions and its implications for photocatalytic experiments. Furthermore, the suitability of MB as a test material for photocatalysis is discussed, along with the photocatalytic activity of boron oxynitride nanoparticles.
Article
Chemistry, Multidisciplinary
Liubov A. Varlamova, Sergey Erohin, Pavel B. Sorokin
Summary: This study focuses on the formation of the thinnest diamond film. By depositing hydrogen atoms on imperfect bilayer graphene, the initial stages of diamond nucleation are investigated. It is found that defects can serve as nucleation centers and their hydrogenation promotes the binding of graphene layers. Different defect types and grain boundaries play different roles in the diamondization process. Interestingly, two-dimensional hexagonal and cubic diamonds can coexist in the same film, suggesting the possibility of obtaining a new unexplored two-dimensional polycrystal structure.
Article
Engineering, Chemical
Wenguang Wang, Guanghui Hong, Yanqiu Zhang, Xiaobin Yang, Ningmeng Hu, Jinglan Zhang, Pavel Sorokin, Lu Shao
Summary: A multi-stage selective electrodialysis (S-ED) process with high-performance monovalent cation exchange membranes (MCEMs) was designed to treat simulated penetration water. The mussel-inspired gallic acid/polyethyleneimine assembled membrane (M-GA/ PEI) exhibited better separation performance than commercial membranes. The S-ED processes with M-GA/PEI showed lower energy consumption compared to those with commercial membranes for lithium extraction.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Chemistry, Physical
Nadezhda A. Nebogatikova, Irina V. Antonova, Anton K. Gutakovskii, Dmitriy V. Smovzh, Vladimir A. Volodin, Pavel B. Sorokin
Summary: In this study, the nanostructuring processes in locally suspended few-layer graphene (FLG) films were investigated by irradiation with high energy ions. The formation of nanostructures in the FLG films as a result of irradiation was revealed, with the formation of nanodiamonds or stacking structures depending on the energy of the irradiating ions. The main novelty of this study lies in the visualization of ion tracks in graphene as diamond or diamond-like rings and the determination of the main condition for diamond formation.
Article
Chemistry, Physical
Alena A. Alekseeva, Dmitry Krasnikov, Grigoriy B. Livshits, Stepan A. Romanov, Zakhar I. Popov, Liubov A. Varlamova, Ekaterina Sukhanova, Andrei S. Klimovich, Pavel B. Sorokin, Serguei Savilov, Albert G. Nasibulin
Summary: We report a simple one-step method to selectively etch metallic single-walled carbon nanotubes (SWCNTs) in the aerosol phase. Our approach involves a tandem of two flow reactors, with the first one producing SWCNTs and the second one eliminating metallic SWCNTs. By modeling the adsorption of the oxidant (N2O) on the SWCNT surface, we found that metallic SWCNTs have lower adsorption energy than semiconducting ones. Using this method, we obtained SWCNT films enriched with semiconducting nanotubes.
Article
Biochemistry & Molecular Biology
Liubov Yu. Antipina, Kristina Yu. Kotyakova, Pavel B. Sorokin
Summary: This research investigates the stability of vitamin B2 (riboflavin) on hexagonal boron nitride (h-BN), both in its pristine state and in the presence of vacancy defects. The study demonstrates the spontaneous physical sorption of riboflavin onto the h-BN surface, facilitated by π-π stacking interactions. The research highlights the significant impact of vacancy defects on the adsorption properties of h-BN and expands our understanding of the interplay between boron nitride defects and riboflavin sorption.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Evgeny V. Emelin, Hak Dong Cho, Vitaly I. Korepanov, Liubov A. Varlamova, Darya O. Klimchuk, Sergey V. Erohin, Konstantin V. Larionov, Deuk Young Kim, Pavel B. Sorokin, Gennady N. Panin
Summary: This study investigates the resistive switching behavior of a composite structure composed of bilayer graphene and 2D diamond nanostructures, and explores the impact of electric field on the nanostructures.
Article
Materials Science, Multidisciplinary
G. M. Li, Z. J. Peng, X. L. Chen, K. H. Ding, P. Sorokin, A. Perumal, J. H. Chen, X. D. Xu
Summary: This study investigates the microstructure and magnetic properties of a sintered magnet with Ce substitutions. The addition of Ce resulted in lattice contraction, with further increase in Ce content leading to a suppression in lattice contraction. The magnets with higher Ce content exhibited the REFe2 phase at the expense of a reduced mass fraction of the REOx phase. The valence state of Ce changed from a mixed state to a trivalent state, and a bi-layer interfacial structure was formed between the RE2Fe14B and the REFe2 phases.
Article
Chemistry, Physical
Liubov A. Varlamova, Sergey Erohin, Konstantin V. Larionov, Pavel B. Sorokin
Summary: In this study, we investigated the stability of diamane oxide films and found that their composition can vary depending on the precursors, temperature, and pressure. Our findings supported the experimental data by showing that high pressures are required to fabricate the films using the commonly used oxygen source in the form of H2O. Additionally, we demonstrated that different functional groups can modify the electronic properties of bilayer diamane. Furthermore, our study explored the relationship between the film thickness and electronic properties, specifically surface states.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
K. V. Larionov, P. B. Sorokin
Summary: In this study, the effects of carbon nanotube reinforcement on the mechanical properties of aluminum-based nanocomposites were investigated using computational calculations. The results showed that the energy of the graphene/aluminum interface significantly influenced the material properties, and the presence of defects and surface type affected the critical shear stress. Furthermore, embedding small diameter carbon nanotubes increased the binding energy and improved the critical stress values.
IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA I KHIMICHESKAYA TEKHNOLOGIYA
(2022)
Article
Chemistry, Multidisciplinary
Sergey Erohin, Pavel B. Sorokin
Summary: This study investigates the connection and defect formation of the edges of bilayered h-BN by analogizing the edge of bilayered h-BN with the interface of monolayer h-BN. The results show that only the zigzag edge can connect defectlessly, while other edges will form a series of tetragonal and octagonal defects. Furthermore, the study predicts the shape of holes in h-BN and demonstrates that the closed edges do not affect the dielectricity of h-BN.