Article
Materials Science, Multidisciplinary
Xintong Qi, Siheng Wang, Sibo Chen, Nao Cai, Baosheng Li
Summary: The study measured the elastic wave velocities of polycrystalline tantalum using ultrasonic interferometry technique in a multi-anvil apparatus, obtaining key modulus parameters. First-principles calculations were also performed to investigate the elastic properties of tantalum under high pressure. An anomalous softening of the elastic shear constant and shear wave velocity was observed between 80-180 GPa, while the anisotropy showed a softening-stiffening behavior and reached its minimum at around 150 GPa.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2021)
Article
Geochemistry & Geophysics
Francisco Javier Manjon, Juan Angel Sans, Placida Rodriguez-Hernandez, Alfonso Munoz
Summary: Lattice dynamics studies play a crucial role in characterizing materials by providing information on their vibrational properties, structure, and chemistry. Experimental techniques like Raman scattering and infrared absorption, along with theoretical studies, such as ab initio calculations, can offer valuable insights into the vibrational properties of materials under different pressures. The combination of experimental and computational approaches is essential for a comprehensive understanding of materials properties in various fields.
Article
Materials Science, Multidisciplinary
A. L. J. Pereira, J. A. Sans, O. Gomis, D. Santamaria-Perez, S. Ray, A. Godoy-Jr, A. S. da Silva-Sobrinho, P. Rodriguez-Hernandez, A. Munoz, C. Popescu, F. J. Manjon
Summary: In this study, the structural and vibrational properties of C-type Y2O3 under hydrostatic compression were investigated through a combination of high-pressure X-ray diffraction, Raman scattering experimental measurements, and ab initio theoretical calculations. The results confirmed the phase transition sequence of C-type to B-type to A-type on the upstroke and A-type to B-type on the downstroke. This finding is consistent with other rare-earth sesquioxides with similar ionic radii as Y. The good agreement between experimental and calculated results allowed for a more detailed understanding of the effect of pressure on rare-earth sesquioxides.
RESULTS IN PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
B. Wolf, D. A. S. Kaib, A. Razpopov, S. Biswas, K. Riedl, S. M. Winter, R. Valenti, Y. Saito, S. Hartmann, E. Vinokurova, T. Doert, A. Isaeva, G. Bastien, A. U. B. Wolter, B. Buchner, M. Lang
Summary: The effect of hydrostatic pressure on the structure and magnetic properties of α-RuCl3 was investigated experimentally and theoretically. It was found that pressure can suppress the phase transition temperature and modify the magnetic coupling strength. The pressure-induced structural transition has a significant impact on the magnetic transition. Furthermore, increasing pressure leads to a considerable increase in the magnetic susceptibility in the paramagnetic regime.
Article
Energy & Fuels
Ting Zhang, Chiranjivi Bhattarai, Yeongkwon Son, Vera Samburova, Andrey Khlystov, Sergey A. Varganov
Summary: Pyrolysis of anisole, a model compound for lignin in biomass tar, was studied at temperatures from 300 to 650 degrees C, revealing different decomposition products at various temperature ranges. Insights into reaction mechanisms were gained through detailed studies using density functional theory and high-level coupled cluster methods. The results will contribute to the development of predictive kinetic models for anisole decomposition and similar compounds.
Article
Energy & Fuels
Di Hou, Zunhua Zhang, Qian Cheng, Biao Liu, Mengni Zhou, Gesheng Li
Summary: The present study expands the database of laminar burning velocities for ammonia combustion and investigates the effect of N-2 addition on N-2 and NOx production. The results show that N-2 dilution decreases the laminar burning velocities and NOx concentration in NH3/O-2/N-2 flames, and the chemical effects dominate the inhibition of N-2 production at N-2 dilution rates below 0.3.
Article
Chemistry, Multidisciplinary
Keqin Liu, Bingjie Dang, Teng Zhang, Zhen Yang, Lin Bao, Liying Xu, Caidie Cheng, Ru Huang, Yuchao Yang
Summary: A stackable reservoir system based on ferroelectric alpha-In2Se3 devices was constructed, enabling multilayer RC with high-low pass filtering effects. The study also demonstrated the potential of time-series prediction and waveform classification tasks, serving as evidence for the memory capacity and computing capability of the deep reservoir architecture.
ADVANCED MATERIALS
(2022)
Article
Plant Sciences
Chen Gong, Fujun Chen, Can Kang
Summary: An image processing method was used to measure droplet size distributions for different spray pressures and nozzle configurations in oil-based emulsion spray. The measured results validated a theoretical model based on the characteristics of spray sheets, which showed that oil-based emulsion spray forms a web structure constituted by perforations. The proposed theoretical model is based on nozzle exit size, spray sheet angle, and perforation number, and has a good consistency with the measured droplet size distribution.
FRONTIERS IN PLANT SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Hyeok Jun Jin, Cheolmin Park, Khang June Lee, Gwang Hyuk Shin, Sung-Yool Choi
Summary: The study developed a photodetector utilizing a 2D semiconductor and 2D ferroelectric semiconductor to enhance sensitivity in the infrared wavelength range. Through the ferroelectric gating effect, dark current was suppressed and photoresponsivity was increased, contributing to an ultrasensitive characteristic in the near-infrared wavelength range.
ADVANCED MATERIALS TECHNOLOGIES
(2021)
Article
Chemistry, Applied
Raffaele Cucciniello, Michele Tomasini, Anna Russo, Laura Falivene, Angelita Gambuti, Martino Forino
Summary: Acetaldehyde plays a crucial role in determining certain properties of wine, and its reaction with flavonoids can significantly impact the color, astringency, and colloidal stability of the wine. A study investigated the reaction between acetaldehyde and catechin, revealing the formation of ethylidene-bridged catechins as initial products, which eventually dissociate to accumulate vinyl-catechins over time.
Article
Mechanics
Zhouyang Cong, Xu Guo, Ting Si, Xisheng Luo
Summary: The study investigates the Richtmyer-Meshkov instability of a heavy fluid layer with reshock, highlighting the effects of initial layer thickness on interface evolution. A general one-dimensional theory is constructed to describe the interaction between unperturbed interfaces and waves under reshock conditions.
Article
Chemistry, Inorganic & Nuclear
Andrew C. Strzelecki, Gaoxue Wang, Sarah M. Hickam, S. Scott Parker, Rami Batrice, J. Matt Jackson, Nathan A. Conroy, Jeremy N. Mitchell, David A. Andersson, Marisa J. Monreal, Hakim Boukhalfa, Hongwu Xu
Summary: This paper reports the Raman spectra of Uranium trichloride (UCl3) and observes a red-shift behavior in the vibrational frequencies as temperature increases. The average isobaric mode Gruneisen parameter of UCl3 is determined and compared with other chlorides.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Alejandro Sosa-Peinado, Erika Leon-Cruz, Isabel Velazquez-Lopez, Deyamira Matuz-Mares, Patricia Cano-Sanchez, Martin Gonzalez-Andrade
Summary: This study investigates the CaM-peptide interactions using a biosensor and molecular dynamics. The results show a proportional relationship between the degree of calcium saturation and affinity for certain peptides, while the affinity of one peptide is independent of calcium equivalents. Molecular dynamics simulations demonstrate that the addition of calcium increases the flexibility of Holo-CaM, and the CaM-Peptide complexes exhibit differences in Delta G(T) and RMSD.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Yun Yang, Shixi Liu, Gang Fu
Summary: The electrochemical CO2 reduction reaction (CO2RR) over transition metal and α-In2Se3 monolayer catalysts was investigated using density functional theory (DFT) and an effective screening medium method-reference interaction site model (ESM-RISM). Relationships between oxygen-bound intermediates with *O and carbon-bound intermediates with *CHO were constructed based on scaling relationships between the adsorption free energies of intermediates. The results indicate that *OCHO intermediates are more favorable for the first hydrogenation of CO2 on M@In2Se3 catalysts, and the adsorption energy of oxygen-bound species determines the catalytic performance of M@In2Se3. The Co@In2Se3 catalyst was predicted to be the most promising catalyst with a low limiting potential of -0.385 V, and the M@In2Se3 catalysts hold great potential for highly efficient CO2RR. This work provides a fundamental understanding for the rational design of ferroelectric single-atom catalysts for highly efficient electrocatalytic CO2 reduction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Ying Zhao, Yifei Pei, Zichang Zhang, Xiaoyu Li, Jingjuan Wang, Lei Yan, Hui He, Zhenyu Zhou, Jianhui Zhao, Jingsheng Chen, Xiaobing Yan
Summary: This study demonstrates the realization of various basic functions of brain-like neurocomputing using a memristor based on two-dimensional α-In2Se3 nanosheets. Moreover, three effective methods for achieving long-term memory are systematically studied.
SCIENCE CHINA-MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Josu Sanchez-Martin, Daniel Errandonea, Houri Sadat Rahimi Mosafer, Wojciech Paszkowicz, Roman Minikayev, Robin Turnbull, Marek Berkowski, Jordi Ibanez-Insa, Catalin Popescu, Andrew Fitch, Placida Rodriguez-Hernandez, Alfonso Munoz
Summary: We conducted a comprehensive experimental study on the crystal structure of calcium vanadate (Ca3V2O8) under different temperature and pressure conditions. Our results revealed a pressure-induced structural phase transition in Ca3V2O8 and confirmed the persistence of the trigonal structure at high temperatures. The experimental data were also supported by density-functional theory calculations.
Article
Chemistry, Physical
Tania Garcia-Sanchez, Daniel Diaz-Anichtchenko, Alfonso Munoz, Placida Rodriguez-Hernandez, Tomas Marqueno, Mohsin Jafar, S. Nagabhusan Achary, Frederico Alabarse, Daniel Errandonea
Summary: The orthorhombic polymorph of Ca2Zr5Ti2O16 (space group Pbca) was investigated under high pressures using synchrotron radiation for powder X-ray diffraction up to 30 GPa. A structural phase transition at 12-13 GPa was observed, leading to an enhancement of crystal symmetry. The high-pressure phase is tetragonal with space group I41/acd. The space groups of the high- and low-pressure phases have a group/subgroup relationship. The discontinuous change in unit-cell volume indicates that the phase transition is first order. Density functional theory calculations support the orthorhombic-to-tetragonal transition. The pressure-volume equation of state and axial compressibilities were determined for both polymorphs and compared with previous studies in related oxides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Ashish Kumar Mall, Nandini Garg, Ashok K. Verma, Daniel Errandonea, Abhishek Chitnis, Velaga Srihari, Rajeev Gupta
Summary: By combining experimental and theoretical methods, we investigated the high-pressure structural changes in HoCrO3 and discovered a perovskite-to-post-perovskite transformation. The X-ray diffraction measurements and Raman spectroscopy confirmed the phase transition and provided insights into the pressure-dependent behavior of the material. Our findings also suggest that the post-perovskite phase could be stabilized in other orthochromites through high-pressure treatment.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Crystallography
Javier Gonzalez-Platas, Ulises R. Rodriguez-Mendoza, Amagoia Aguirrechu-Comeron, Rita R. Hernandez-Molina, Robin Turnbull, Placida Rodriguez-Hernandez, Alfonso Munoz
Summary: A study on two isomorphous copper(I) halide compounds, [C8H6Cu2X2N2] (X = Br, I), was conducted using high-pressure single-crystal X-ray diffraction and luminescence experiments, as well as ab initio simulations. The experiments revealed pressure-dependent changes in the structural properties and emission bands of the compounds, which were also confirmed by the simulations. Notably, a second-order phase transition was observed around 3.3 GPa, accompanied by redshifts in the emission bands due to shortening of the Cu-Cu distances.
Article
Crystallography
Josu Sanchez-Martin, Robin Turnbull, Akun Liang, Daniel Diaz-Anichtchenko, Saqib Rahman, Hajra Saqib, Mujtaba Ikram, Catalin Popescu, Placida Rodriguez-Hernandez, Alfonso Munoz, Julio Pellicer-Porres, Daniel Errandonea
Summary: We investigated the behaviour of FeV2O4 cubic spinel structure under high-pressure conditions using powder X-ray diffraction and density-functional theory calculations. The sample was characterized at ambient conditions using energy-dispersive X-ray spectroscopy, Raman spectroscopy, and X-ray diffraction experiments. Our main finding is that FeV2O4 undergoes pressure-induced chemical decomposition into V2O3 and FeO around 12 GPa, which seems to be partially reversible. We also calculated the pressure dependence of the unit-cell volumes and bulk moduli of both spinel and orthorhombic FeV2O4 using density-functional theory calculations.
Article
Chemistry, Physical
O. Gomis, R. Vilaplana, E. Perez-Gonzalez, J. Ruiz-Fuertes, P. Rodriguez-Hernandez, A. Munoz, D. Errandonea, A. Segura, D. Santamaria-Perez, P. Alonso-Gutierrez, M. L. Sanjuan, I. M. Tiginyanu, V. V. Ursaki, F. J. Manjon
Summary: Optical absorption measurements were performed on two phases (defect stannite and defect chalcopyrite) of the ordered-vacancy compound ZnGa2Se4. The direct bandgap energy of both phases exhibited a non-linear pressure dependence with a blueshift up to 10 GPa and a redshift at higher pressures. The different behavior of the phases in these pressure ranges was discussed in relation to pressure-induced order-disorder processes at cation sites. Measurements on downstroke after increasing pressure to 22 GPa showed a decrease in the direct bandgap energy compared to the original samples, indicating the formation of different disordered phases on decreasing pressure.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Alka B. Garg, David Vie, Placida Rodriguez-Hernandez, Alfonso Munoz, Alfredo Segura, Daniel Errandonea
Summary: Through diffuse reflectivity measurements in InNbO4, ScNbO4, YNbO4, and eight rare-earth niobates, it is found that Tauc plot analysis gives erroneous estimates of the bandgap energy, while accurate results are obtained considering excitonic contributions using the Elliot-Toyozawa model. The bandgaps are 3.25 eV for CeNbO4, 4.35 eV for LaNbO4, 4.5 eV for YNbO4, and 4.73-4.93 eV for SmNbO4, EuNbO4, GdNbO4, DyNbO4, HoNbO4, and YbNbO4. The results indicate that rare-earth substitution has little effect on the bandgap energy and that they have the largest bandgap due to the mainly contribution from Nb 4d and O 2p orbitals near the Fermi level. YNbO4, CeVO4, and LaNbO4 have smaller bandgaps because of the contribution from rare-earth atom 4d, 5d, or 4f orbitals to the states near the Fermi level.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Crystallography
N. Kumar, S. D. Kaushik, K. Sandeep Rao, P. D. Babu, S. K. Deshpande, S. N. Achary, Daniel Errandonea
Summary: In this study, the crystal structure and crystal chemistry of orthorhombic perovskite type Nd2CuTiO6 were analyzed using in situ temperature-dependent powder neutron diffraction (PND) studies. It was found that the cations in octahedral sites are statistically occupied and the orthorhombic structure remains stable across the entire temperature range. No long-range magnetic ordering was observed at temperatures as low as 2 K. The lattice exhibited strong anisotropic thermal expansion, with almost no or very little negative expansion along the a-axis but significant expansion along the other two axes. The rotation of octahedral units varied systematically with temperature, while the expansion of unit cells was mainly associated with the polyhedral units around the Nd(3) ions. The temperature-dependent changes in unit cell parameters and axial thermal expansion coefficients showed anomalous behavior at lower temperatures, which may be attributed to the electronic contributions to lattice expansion.
Article
Crystallography
Estelina Lora da Silva, Mario C. Santos, Placida Rodriguez-Hernandez, Alfonso Munoz, Francisco Javier Manjon
Summary: We performed an ab initio study on Sb2S3, Sb2Se3, and Bi2S3 sesquichalcogenides under hydrostatic pressures up to 60 GPa. We investigated the possibility of formation of C2/m, C2/c, the disordered Im-3m, and the I4/mmm phases in these compounds based on recent experiments. Our calculations revealed that the C2/c phase is not energetically favorable in any of the three compounds. The C2/m phase is also unfavorable for Sb2S3 and Bi2S3, but energetically favorable for Sb2Se3 above 10 GPa. The I4/mmm and the disordered Im-3m structures become competitive and energetically more stable than the C2/m phase at pressures beyond 30 GPa. The dynamical stabilities of these structural phases at high pressures are discussed.
Review
Materials Science, Multidisciplinary
Akun Liang, Robin Turnbull, Daniel Errandonea
Summary: The goal of this review is to provide a comprehensive overview of the high-pressure behavior of iodates and their technological applications. Multiple characterization techniques, along with density functional theory calculations, are used to study the phenomena observed in iodates under external compression. The presence of lone electron pairs of iodine atoms is found to play a crucial role in the high-pressure behavior of iodates, affecting the character of iodine-oxygen bonds and causing nonlinear physical properties.
PROGRESS IN MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
E. Bandiello, S. Gallego-Parra, A. Liang, J. A. Sans, V. Cuenca-Gotor, E. Lora da Silva, R. Vilaplana, P. Rodriguez-Hernandez, A. Munoz, D. Diaz-Anichtchenko, C. Popescu, F. G. Alabarse, C. Rudamas, C. Drasar, A. Segura, D. Errandonea, F. J. Manjon
Summary: GaGeTe is a layered topological semimetal with two different polytypes, a-GaGeTe and b-GaGeTe. In this study, the high-pressure behavior of these polytypes is investigated through experimental and theoretical methods. The results reveal anisotropic compressibility, phase transitions, and a transition to higher symmetry structures at high pressure. The electronic properties of GaGeTe resemble those of III-VI semiconductors, and pressure-induced amorphization is observed.
MATERIALS TODAY ADVANCES
(2023)
