Article
Engineering, Chemical
Ian H. Bell, Ulrich K. Deiters, Allan M. M. Leal
Summary: This work utilizes advanced numerical techniques to efficiently compute thermodynamic properties, avoiding the tedious process of symbolic differentiation and enabling faster development of new models.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Acoustics
Haitian Hao, Carlo Scalo, Fabio Semperlotti
Summary: Recent studies have shown that self-sustained oscillations can occur in solids due to externally-applied thermal gradients. These oscillations can result in either longitudinal or flexural motion. This study explores a design approach that leverages the unique features of solid state design to enhance the performance of flexural-mode SSTA devices and improve our understanding of the energy conversion mechanism behind this process.
JOURNAL OF SOUND AND VIBRATION
(2022)
Article
Materials Science, Multidisciplinary
Nazir Khan, Sven Krannich, Dominic Boll, Rolf Heid, Daniel Lamago, A. Ivanov, David Voneshen, Frank Weber
Summary: The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated using inelastic neutron scattering and ab initio lattice dynamical calculations. The study reveals that the anomalous phonon softening upon metallization is not exclusive to specific symmetry points, but also occurs at various other points in reciprocal space. The momentum dependence of the phonon softening is reproduced by lattice dynamical calculations based on density functional perturbation theory.
Article
Materials Science, Ceramics
Yongxiao Zhou, Chang Zhou, Yiming Wu, Qiqi Zhao, Linlin Fu, Chunyu Yu, Qiang Zhang, Gaohui Wu
Summary: In this study, multiphase Mn3Zn1-xSnxN (MnZnSnN) materials were used to inhibit the positive thermal expansion of AlSi, resulting in the development of a composite material mMnZnSnN/AlSi with near-zero thermal expansion and high thermal conductivity. The composite material exhibited near-zero thermal expansion in a wide temperature range, along with high thermal conductivity and high mechanical properties.
CERAMICS INTERNATIONAL
(2023)
Article
Physics, Multidisciplinary
Yili Cao, Kun Lin, Sergii Khmelevskyi, Maxim Avdeev, Keith M. Taddei, Qiang Zhang, Qingzhen Huang, Qiang Li, Kenichi Kato, Chiu Chung Tang, Alexandra Gibbs, Chin-Wei Wang, Jinxia Deng, Jun Chen, Hongjie Zhang, Xianran Xing
Summary: By adjusting the Fe-Co content, researchers have optimized the thermal expansion behavior in a family of R-2(Fe, Co)(17) materials, achieving a record-wide SIV range with good cyclic stability. This breakthrough paves the way for exploiting thermal-expansion-control engineering and related functional materials.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Hongfei Liu, Yongjie Wang, Zhiping Zhang, Jun Zhu, Wei Wang, Xianghua Zeng
Summary: In this study, a series of (KMn)(x)Fe2-xMo3O12 ceramics were prepared and the effects of (KMn)(3+) substitution on phase transition and thermal expansion behavior of Fe2Mo3O12 were investigated. The results showed that Fe3+ cations can be partially substituted by (KMn)(3+) and the monoclinic Fe2Mo3O12 gradually transforms into monoclinic (KMn)(x)Fe2-xMo3O12 with increasing (KMn)(3+) substitution. The (KMn)(3+)-substitution effectively reduced the phase transition temperature, widened the negative thermal expansion response temperature range, and improved the negative thermal expansion performance of Fe2Mo3O12 ceramics.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Energy & Fuels
Uttam Mittal, Matthew Teusner, Helen E. A. Brand, Jitendra Mata, Dipan Kundu, Neeraj Sharma
Summary: Lithium-ion batteries are crucial for electric vehicles and renewable energy storage. The development of new electrode materials is vital to meet various considerations. In this study, Y2W3O12 was demonstrated as a high-rate anode material in lithium-ion batteries, with post-synthetic milling and carbon coating significantly enhancing its performance. The carbon-coated electrodes showed remarkable rate performance and long-term cycling stability, indicating the potential for fast-charge and high-power applications. This post-synthesis process can also be applied to improve the electrochemical performance of other electrode materials.
Article
Nanoscience & Nanotechnology
Huaming Li, Hao Ding, Yanting Tian, Yongli Sun, Mo Li
Summary: New regularities in liquid gallium are obtained through analysis of experimental data and calculated thermodynamic properties along isothermal lines with a power law equation of state. These regularities show linear relationships between certain variables at high temperatures, verified by analytical expressions from the derived linear isothermal regularity equation of state.
Article
Materials Science, Ceramics
Chang Zhou, Chenxi Liu, Yongxiao Zhou, Hongbing Zhang, Hongsheng Sun, Chunyu Yu, Peiyu Song, Qiang Zhang, Gaohui Wu
Summary: Zero thermal expansion (ZTE) materials with excellent dimensional stability under temperature fluctuations are important for high-precision devices. This study has developed a lightweight ZrW2O8/Al-Si composite that shows both ZTE and high thermal conductivity, opening up a new frontier for high-performance ZTE materials.
CERAMICS INTERNATIONAL
(2023)
Article
Multidisciplinary Sciences
Michal Delkowski, Christopher T. G. Smith, Jose V. Anguita, S. Ravi P. Silva
Summary: Future space travel requires lightweight and robust structural materials that can withstand extreme conditions and multiple entries into orbit. Current inorganic materials cannot meet these requirements. Carbon fiber reinforced polymers (CFRPs), although highly stable, have limitations due to environmental instabilities and electrostatic discharge. To improve space travel and structural engineering, a more robust and improved CFRP is needed. In this study, a superlattice nano-barrier-enhanced CFRP with a density of approximately 3.18 g/cm³ is presented. The composite exhibits enhanced radiation resistance and electrical conductivity, while maintaining ultra-dimensional stability even after temperature cycles.
Article
Chemistry, Physical
Hyeon Jeong Lee, Brigita Darminto, Sudarshan Narayanan, Maria Diaz-Lopez, Albert W. Xiao, Yvonne Chart, Ji Hoon Lee, James A. Dawson, Mauro Pasta
Summary: In this study, we investigate the influence of grain, grain boundary, and interfacial resistance on the Li-ion conductivity in Li2OHCl1-xBrx antiperovskite solid electrolytes. By using various techniques such as thermal expansion coefficient, atomistic calculations, electrochemical impedance spectroscopy, and X-ray photoelectron spectroscopy, we reveal the effects of structural defects and composition on the conductivity, providing insights for improving Li-ion conductivity in lithium hydroxide halide antiperovskites.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Materials Science, Ceramics
Zhiping Zhang, Yuenan Wang, Hongfei Liu, Wei Wang
Summary: Al2Mo3O12 is a typical negative thermal expansion material, and its thermal expansion behavior depends on crystal phase, with thermal shock caused by temperature-induced phase transition being a limiting factor. A-site cation substitution is found to be a more effective way to tune the thermal expansion properties of Al2Mo3O12.
CERAMICS INTERNATIONAL
(2021)
Article
Optics
Luyao Pu, Panlai Li, Jiaoyin Zhao, Yu Wang, Dongxu Guo, Leipeng Li, Zhijun Wang, Hao Suo
Summary: This study reports a novel single-band ratiometric (SBR) thermometric scheme in Sc2Mo3O12:Eu3+ nanosheet based on the thermal enhancement of charge-transfer state absorption between O2- and Eu3+. Mechanistic investigation reveals the crucial role of lattice negative thermal expansion (NTE) in thermally enhanced Eu3+ emissions. In contrast, severe thermal quenching of Eu3+ emissions is observed under excitation wavelength corresponding to ground state absorption. The wavelength-dependent thermal behavior enables high sensitivity and resolution for SBR thermometry (S-r = 2.0% K-1, delta T = 0.121 K at 363 K). The applicability of the proposed SBR model is demonstrated using a flexible thin-film for accurate and real-time temperature detection at local hotspots in electronic components.
LASER & PHOTONICS REVIEWS
(2023)
Article
Chemistry, Multidisciplinary
Fernand E. E. Torres-Davila, Chance Barrett, Michael Molinari, Muhammad Sajid, Ari P. P. Seitsonen, Abdelkader Kara, Laurene Tetard
Summary: Defect engineering in two-dimensional materials has expanded their applications in catalysis, nanoelectronics, sensing, and more. Due to limited tools for exploring nanoscale functional properties in non-vacuum environments, theoretical modeling provides valuable insights into the effects of local deformations on experimental signals obtained by nanoscale chemical imaging. By using atomic force microscopy and infrared light under an inert environment, we demonstrate the controlled creation of nanoscale strained defects in hexagonal boron nitride (h-BN). Nanoscale IR spectroscopy reveals the broadening of the in-plane phonon (E-1u) mode of h-BN during defect formation, while density functional theory-based calculations and molecular dynamics quantify the tensile and compressive strain in the deformation.
Article
Materials Science, Multidisciplinary
Feiyu Qin, Lei Hu, Yingcai Zhu, Yuki Sakai, Shogo Kawaguchi, Akihiko Machida, Tetsu Watanuki, Yue-Wen Fang, Jun Sun, Xiangdong Ding, Masaki Azuma
Summary: This study reports on the negative and zero thermal expansion properties of Cd2Re2O7 and Cd1.95Ni0.05Re2O7 materials, along with their ultra-low thermal conductivity. Through investigations of their structures and phonon calculations, the synergistic effect of local structure distortion and soft phonons is revealed as the key to achieving these distinctive properties.
Article
Geology
Mattia Gilio, Marco Scambelluri, Ross J. Angel, Matteo Alvaro
Summary: Accurate characterization of the pressure and temperature (P-T) histories of eclogite facies rocks is crucial for understanding subduction zone processes, with methods like elastic geobarometry providing constraints and aiding in interpreting geophysical images of present-day converging plates. These methods are particularly useful in ultra high pressure (UHP) metamorphic terranes where conventional equilibrium geothermobarometers face challenges.
JOURNAL OF METAMORPHIC GEOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Jesus Lopez, Maria Murillo, Gines Lifante-Pedrola, Eugenio Cantelar, Javier Gonzalez-Platas, Ulises R. Rodriguez-Mendoza, Pilar Amo-Ochoa
Summary: This study presents a detailed investigation of a one-dimensional coordination polymer with potential semiconductor behavior, showing luminescent properties under ambient conditions. The flexible and asymmetric structure of the polymer plays a crucial role in understanding its optoelectronic behavior, with strong mechanochromic behavior observed under pressure.
Article
Chemistry, Inorganic & Nuclear
Robin Turnbull, Javier Gonzalez-Platas, Fernando Rodriguez, Akun Liang, Catalin Popescu, Zhangzhen He, David Santamaria-Perez, Placida Rodriguez-Hernandez, Alfonso Munoz, Daniel Errandonea
Summary: The interplay between crystal structure and electronic structure in semiconductor materials is crucial for their potential technological applications. In this study, the high-pressure behavior of semiconducting antiferromagnetic material beta-Cu2V2O7 was investigated, revealing a pressure-induced phase transition to gamma-Cu2V2O7 below 4000 atm. The structural and electronic changes were studied using techniques such as single-crystal X-ray diffraction, absorption spectroscopy, and ab initio density functional theory calculations. These findings not only shed light on the potential barocaloric effects of beta-Cu2V2O7, but also suggest its significance as a multiferroic material with a decreased electronic band gap and a significant structural volume collapse.
INORGANIC CHEMISTRY
(2022)
Editorial Material
Chemistry, Multidisciplinary
Matteo Alvaro, Ross John Angel, Fabrizio Nestola
Summary: In this study, the authors explore the inclusions trapped in super deep diamonds as an alternative source of information on the chemical state of the Earth's interior over time.
COMMUNICATIONS CHEMISTRY
(2022)
Review
Geochemistry & Geophysics
Ross J. Angel, Mattia Gilio, Mattia Mazzucchelli, Matteo Alvaro
Summary: This study re-evaluated the volume and elasticity data of garnet end-members and determined the parameters of EOS to describe their compressibility and PVT behavior. The new EOS model showed significant improvement in predicting the properties of different garnets compared to previous models.
CONTRIBUTIONS TO MINERALOGY AND PETROLOGY
(2022)
Article
Chemistry, Multidisciplinary
Akun Liang, Javier Gonzalez-Platas, Robin Turnbull, Catalin Popescu, Ismael Fernandez-Guillen, Rafael Abargues, Pablo P. Boix, Lan-Ting Shi, Daniel Errandonea
Summary: The high-pressure crystal structure evolution of CH3NH3PbBr3 perovskite has been investigated using single-crystal X-ray diffraction and synchrotron-based powder X-ray diffraction. The study reveals two phase transitions in the crystal structure, with pressure affecting the lattice parameters and bandgap.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Geochemistry & Geophysics
Yuuki Hagiwara, Ross J. Angel, Junji Yamamoto, Matteo Alvaro
Summary: This study determines the equation of state (EoS) of MgAl2O4 and explores its potential application in elastic geobarometry. The EoS parameters are obtained by analyzing volume, elasticity, and isobaric heat capacity data, and a thermal pressure EoS is found to best explain the dataset. The results suggest that spinel inclusions in olivine and orthopyroxene should have positive residual pressures, making them useful for estimating the depth provenance of spinel-bearing peridotites.
CONTRIBUTIONS TO MINERALOGY AND PETROLOGY
(2022)
Article
Crystallography
Julia Torres, Javier Gonzalez-Platas, Carlos Kremer
Summary: The synthesis, crystal structures, and luminescence of two lanthanide polynuclear complexes with the general formula [Ln(2)(tda)(3)(H2O)(5)]center dot 3H(2)O (Ln = Sm, Eu; tda = thiodiacetato anion) have been investigated. The compounds were obtained by direct reaction of H(2)tda and lanthanide(III) chloride in an aqueous solution. The structure of the polymeric complexes contains Ln(III) ions in a tricapped trigonal prism geometry. The versatility of this ligand allows for different coordination modes and leads to the formation of thick 2D sheets. Direct excitation of the Ln(III) ions results in sharp luminescence emission in the solid state for both complexes.
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
Mario Pacheco, Javier Gonzalez-Platas, Carlos Kremer, Miguel Julve, Francesc Lloret, Alicia Cuevas
Summary: Our research group investigates the coordination chemistry of rhenium(II) and its potential use in molecular magnetism. We prepared four novel Re(II) compounds and characterized them using various techniques. The crystal structures of these compounds consist of mononuclear [Re(NO)Br-4(L)](-) complex anions and NBu4+ cations. Cryomagnetic measurements showed quasi-magnetically isolated spin doublets with weak antiferromagnetic interactions at low temperatures. The magnetic behavior of Re(II) was influenced by ligand field, tetragonal distortion, spin-orbit coupling, and covalence effects, as well as intermolecular interactions.
Article
Chemistry, Inorganic & Nuclear
Maria Murillo, Reinhold Wannemacher, Juan Cabanillas-Gonzalez, Ulises R. Rodriguez-Mendoza, Javier Gonzalez-Platas, Akun Liang, Robin Turnbull, Daniel Errandonea, Gines Lifante-Pedrola, Andrea Garcia-Hernan, Jose I. Martinez, Pilar Amo-Ochoa
Summary: This work presents two isostructural Cu(I)-I 2-fluoropyrazine (Fpyz) luminescent and semiconducting 2D coordination polymers (CPs) with reversible luminescent response to temperature and pressure. The structural flexibility of the Cu(I)-I chain is significantly linked to the corresponding alterations in luminescence and conductivity under pressure and temperature changes. The CPs also show promising behavior as heterogeneous photocatalysts for persistent organic dyes.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Natalia M. Padial, Clara Chinchilla-Garzon, Neyvis Almora-Barrios, Javier Castells-Gil, Javier Gonzalez-Platas, Sergio Tatay, Carlos Marti-Gastaldo
Summary: Titanium-organic frameworks have intrinsic photoactivity and high stability, but the hydrolysis of Ti4+ cations limits their systematic design. Researchers have used heterobimetallic clusters as building units to design titanium frameworks with tunable porosity and interpenetration, achieving the highest reported gravimetric surface area for titanium(IV) MOFs.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Tania Garcia-Sanchez, Samuel Gallego-Parra, Akun Liang, Jose Luis Rodrigo-Ramon, Alfonso Munoz, Placida Rodriguez-Hernandez, Javier Gonzalez-Platas, Juan angel Sans, Vanesa Paula Cuenca-Gotor, Hussien H. Osman, Catalin Popescu, Veaceslav Ursaki, Ion M. Tiginyanu, Daniel Errandonea, Francisco Javier Manjon
Summary: The effect of pressure on the structural, vibrational, and optical properties of room-temperature crystallized PbGa2S4 is investigated. X-ray diffraction, Raman scattering, and optical-absorption measurements are conducted at pressures beyond 20 GPa, and the results are compared to ab initio calculations and related compounds. The study reveals a partially reversible pressure-induced decomposition of PbGa2S4 into a mixture of Pb6Ga10S21 and Ga2S3 above 15 GPa, offering a route for the high-pressure synthesis of Pb6Ga10S21, which is isostructural to the stable Pb6In10S21 compound.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Mineralogy
Ross J. J. Angel, Mattia L. L. Mazzucchelli, Kira A. A. Musiyachenko, Fabrizio Nestola, Matteo Alvaro
Summary: Elastic thermobarometry (or piezobarometry) is the process of determining the pressure and temperature of entrapment of inclusions by measuring their pressure, stress or strain when their host mineral is at room conditions. Current methods and software for piezobarometry are limited to single-phase inclusions. This study introduces the theory of elasticity of mixtures of different phases and combines it with the existing analysis of elastic interactions between single-phase inclusions and their hosts to calculate the inclusion pressures of mixed-phase inclusions. The calculated entrapment conditions for mixed-phase inclusions depend on the contrasts between the elastic properties of the host and the phases in the inclusion. The methods to calculate the entrapment conditions of mixed-phase inclusions have been incorporated into the EosFit7c program (version 7.6) available as freeware.
EUROPEAN JOURNAL OF MINERALOGY
(2023)
Article
Materials Science, Multidisciplinary
Maria Murillo, Javier Alvarez-Conde, Reinhold Wannemacher, Juan Cabanillas-Gonzalez, Javier Gonzalez-Platas, Ulises R. Rodriguez-Mendoza, Akun Liang, Robin Turnbull, Daniel Errandonea, Jose Ignacio Martinez, Pilar Amo-Ochoa
Summary: In this study, a new luminescent and semiconducting coordination polymer was synthesized and its reversible luminescent and electrical response to temperature and pressure was investigated. The structure of the polymer was determined using single-crystal X-ray diffraction and its electrical conductivity and optical properties were characterized.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
