Article
Nanoscience & Nanotechnology
Robert Oliva, Tomasz Wozniak, Paulo E. Faria, Filip Dybala, Jan Kopaczek, Jaroslav Fabian, Robert Kudrawiec
Summary: In this work, the effects of strain and dielectric environment on the electronic band structure and optical properties of few-layered transition-metal dichalcogenide are thoroughly investigated using first-principles calculations and high-pressure optical measurements. The results reveal that WS2 remains fully adhered to the substrate under in-plane compressive strain up to -0.6%. A useful model to describe the effect of strain on the optical gap energy is provided.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Instruments & Instrumentation
T. Fedotenko, D. S. Souza, S. Khandarkhaeva, L. Dubrovinsky, N. Dubrovinskaia
Summary: A method utilizing high-resolution optical microscopy for studying the equation of state of opaque amorphous and crystalline materials in diamond anvil cells was presented. Data on volumetric strain as a function of pressure allowed derivation of the isothermal equation of state of the material. The methodology was validated by studying isothermal compression of omega-Ti and glassy carbon under high pressure.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2021)
Article
Physics, Applied
Chong Qiao, Shengzhao Wang, Lanli Chen, Bin Liu, Shouyan Bai, Rongchuan Gu, Songyou Wang, Cai-Zhuang Wang, Kai-Ming Ho, Xiangshui Miao, Ming Xu
Summary: This study investigates the structure and electronic characteristics of amorphous GeS using ab initio molecular dynamics simulations. The results reveal that amorphous GeS is mainly composed of Ge-S bonds, with Ge- and S-centered clusters predominantly in the form of octahedral structures in liquid GeS. During the amorphization process, most Ge-centered clusters become highly coordinated octahedrons or tetrahedrons, while S-centered clusters gradually deviate from the octahedral structure. These structural features result in a high switching voltage in amorphous GeS.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Arthur J. O. Braga, Frederico W. Tavares, Papa M. Ndiaye
Summary: A new high-pressure equilibrium cell was developed to obtain data for systems containing fluids and solids. Experimental results showed that the new setup performed well and could be used to explore regions with scarce experimental data traditionally.
JOURNAL OF SUPERCRITICAL FLUIDS
(2022)
Article
Chemistry, Multidisciplinary
Maxim Bykov, Elena Bykova, Alena V. Ponomareva, Igor A. Abrikosov, Stella Chariton, Vitali B. Prakapenka, Mohammad F. Mahmood, Leonid Dubrovinsky, Alexander F. Goncharov
Summary: The synthesis and stabilization of polynitrogen compounds present a challenge, but the novel polynitrogen compound TaN5 was successfully synthesized through a direct reaction between tantalum and nitrogen at high pressure, demonstrating potential for advancing research in this field.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Suleyman Bolat, Murat Durandurdu
Summary: Ab initio simulations were used to study the high-pressure behavior of a low-density amorphous zircon model with Zr (Si) coordination numbers. Two consecutive pressure-induced phase transitions were identified, with the first being irreversible and the second reversible. Voronoi polyhedron analysis revealed the presence of various crystalline structures around Zr atoms in the amorphous states.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
XueHui Yan, Peter K. Liaw, Yong Zhang
Summary: Order and disorder, as well as the concept of entropy, play important roles in high-entropy alloys and amorphous alloys in materials science. Increasing disorder or entropy in materials is often necessary to meet complex performance requirements. Further research is needed to explore the role of entropy stabilization in high-entropy ceramics.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Yu-Tian Zhang, Yun-Peng Wang, Xianli Zhang, Yu-Yang Zhang, Shixuan Du, Sokrates T. Pantelides
Summary: This paper addresses the question of the structure of single-atom-thick amorphous monolayers, and finds that the structure of elemental amorphous graphene and binary monolayer amorphous BN is different from previously debated options. The implications for other nonelemental 2D and bulk amorphous materials are also discussed.
Article
Chemistry, Physical
Aigerim Karina, Tobias Eklund, Christina M. Tonauer, Hailong Li, Thomas Loerting, Katrin Amann-Winkel
Summary: High-density amorphous ice (HDA) and low-density amorphous ice (LDA) are counterparts of the high-density and low-density liquid phases of water, respectively. In this study, infrared spectroscopy measurements were conducted to investigate how the vibrational modes change during the transition between HDA and LDA. The results showed a redshift and a drastic decrease in bandwidth from HDA to LDA. The stronger hydrogen bonds in LDA were attributed to changes in coordination number and water molecule interstitials between the first and second hydration shell. Additionally, the unusually broad uncoupled OD band distinguished HDA from other crystalline high-pressure phases.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Zesheng Li, Bolin Li, Mei Yu, Changlin Yu, Peikang Shen
Summary: Single atom catalysts (SACs) are a contemporary and significant type of electrocatalysts that maximize atom utilization. Amorphous metallic ultrathin nanostructured materials (AMUNMs), with their single or few-atom-layer thickness, disordered metal atom arrangement, abundant vacancy, and exposed atomic construction, present a new concept of ultra-high-density atomic-level catalysts (UHD ALCs) without supports. This perspective review summarizes the design philosophy of AMUNMs and discusses the challenges and prospects of these newly developed UHD ALCs in electrochemical energy conversion.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Metallurgy & Metallurgical Engineering
Jules Delacroix, Pascal Piluso, Nourdine Chikhi, Olivier Asserin, Damien Borel, Alexandre Brosse, Stephen Cadiou
Summary: The optimization of weld pool penetration is crucial in the welding of steel components in pressurized water reactors. The thermal-hydraulics of the molten steel pool can be influenced by Marangoni flows. To understand these flows, it is essential to know the thermophysical properties of liquid steel. Unfortunately, data on these properties for austenitic vessel steel AISI 304L, especially above 1800 degrees C, are limited. However, the viscometer temperature installation (VITI) has successfully determined important property data for different grades of AISI 304L steel using innovative techniques.
STEEL RESEARCH INTERNATIONAL
(2022)
Article
Engineering, Electrical & Electronic
Ting Li, Haiping Shang, Bing Wang, Chaomin Mao, Weibing Wang
Summary: In this study, an absolute piezoresistive pressure sensor is designed and fabricated for full ocean depth measurement. The sensor exhibits high sensitivity and high accuracy, achieved through theoretical calculations, simulations, and optimization of the diaphragm shape and dimension as well as the piezoresistor parameters.
IEEE SENSORS JOURNAL
(2022)
Article
Thermodynamics
Ilmutdin M. Abdulagatov, Rabiyat G. Batyrova, Nikolai G. Polikhronidi
Summary: This study measured the vapor-pressure, saturated liquid density, single-phase properties, and thermal-pressure coefficient of methyl decanoate, a biofuel component. The measurements were done in a wide temperature and pressure range, focusing on the liquid-gas coexistence curve. The results provide important information for understanding the phase transition properties and calculating related thermodynamic parameters.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Multidisciplinary
Guang Feng, Mengyun Hu, Shuai Yuan, Junyi Nan, Heping Zeng
Summary: This study successfully prepared hydrogenated amorphous TiO2-x with high visible-light photocatalytic activity using a unique liquid plasma hydrogenation strategy. Through density functional theory analysis, it was found that the narrower the bandgap of HA-TiO2-x, the higher the photocatalytic efficiency exhibited. Additionally, the HA-TiO2-x showed excellent visible-light photodegradation in various pollutants and high wastewater purification performance.
Article
Chemistry, Physical
Baris Avar, Tuncay Simsek, Sadan Ozcan, Arun K. Chattopadhyay, Bora Kalkan
Summary: Nanostructured (FeCoNi)(70)Ti10B20 alloy was synthesized by mechanical alloying process, with solid solution formation observed from the onset of milling. Crystallite size and lattice strains appeared stabilized after 20 hours of milling, while prolonged milling led to the formation of amorphous phase. High-pressure studies confirmed stability of the amorphous phase up to 30 GPa pressure, with improved soft magnetic properties observed after annealing at 350 degrees C.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Geochemistry & Geophysics
Karen Valencia, Aldemar De Moya, Guillaume Morard, Neil L. Allan, Carlos Pinilla
Summary: In this study, density functional theory calculations were used to determine the electronic structure, acoustic, and thermal properties of Fe3S at high pressures. The results showed a magnetic transition from ferromagnetic to non-magnetic state at high pressures, leading to changes in the physical properties of Fe3S. The thermal expansion, heat capacity, and other parameters were also estimated at high pressures. The possible implications of these findings for the Earth's inner core and the core-mantle boundary of Mars were discussed.
AMERICAN MINERALOGIST
(2022)
Article
Chemistry, Multidisciplinary
Matteo Ceppatelli, Demetrio Scelta, Manuel Serrano-Ruiz, Kamil Dziubek, Marta Morana, Volodymyr Svitlyk, Gaston Garbarino, Tomasz Poreba, Mohamed Mezouar, Maurizio Peruzzini, Roberto Bini
Summary: Chemical reactivity between As and N-2 leads to the synthesis of crystalline arsenic nitride under high pressure and temperature conditions. X-ray diffraction provides evidence for the formation of a covalent compound of AsN stoichiometry. Additional data indicate the existence of AsN at room temperature in a wide pressure range, with implications for pnictogens chemistry and the synthesis of advanced materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Geochemistry & Geophysics
F. Miozzi, G. Morard, D. Antonangeli, M. A. Baron, A. Pakhomova, A. N. Clark, M. Mezouar, G. Fiquet
Summary: Several characteristics of a planet, such as its internal dynamics, are dependent on the composition and crystallization regime of the core, which in turn is influenced by the phase relations, melting behavior, and thermodynamic properties of constituent materials. This study used the Fe-Si-C ternary system as a proxy for core composition and formation processes, and conducted experiments to determine phase relations and melting temperatures. The results showed that different starting compositions have different melting temperatures, which have significant implications for the solidification style and dynamo mechanism of planetary cores.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Anna Pakhomova, Ines E. Collings, Baptiste Journaux, Sylvain Petitgirard, Tiziana Boffa Ballaran, Dongyang Huang, Jason Ott, Alexander Kurnosov, Michael Hanfland, Gaston Garbarino, Davide Comboni
Summary: The phenomenon of host-guest hydrogen bonding in clathrate hydrate crystal structures and its effect on physical and chemical properties have been extensively studied. This research reveals that clathrate hydrates hosting polar molecules can be stabilized at high-pressure conditions through hydrogen bonding.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Condensed Matter
Tomasz Poreba, Davide Comboni, Mohamed Mezouar, Gaston Garbarino, Michael Hanfland
Summary: This article discusses the various experimental variables that affect the quality of high-pressure single-crystal X-ray diffraction data and presents an overview of recent advancements in X-ray diffraction techniques at extreme conditions, specifically within the European Synchrotron Radiation Facility (ESRF)- Extremely Bright Source (EBS). The ID15b and ID27 beamlines have benefitted from source upgrades, allowing for measurements of a few-micron crystals in the megabar range. Two case studies exploring the phase transitions and crystal structures of hypervalent CsI3 crystals and jadarite are presented, showcasing the recent developments within ESRF-EBS.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Geochemistry & Geophysics
B. Truffet, G. Fiquet, G. Morard, M. A. Baron, F. Miozzi, M. Harmand, A. Ravasio, M. Mezouar, F. Guyot
Summary: In this study, we investigated the phase transformations of CaTiO3 perovskite under high pressure and high temperature conditions. We observed a dissociation of CaTiO3 into CaO-B2 and CaTi2O5 with a monoclinic P2/m structure, instead of the expected transformation into a post-perovskite phase. We suggest that this transition may be favored by the B1 to B2 phase change of CaO at around 60 GPa. Additionally, we measured the melting temperature of CaTiO3 and determined its thermodynamic properties using a P-V-T equation of state and thermal expansion model.
PHYSICS OF THE EARTH AND PLANETARY INTERIORS
(2023)
Article
Geochemistry & Geophysics
Shunpei Yokoo, Eric Edmund, Guillaume Morard, Marzena Anna Baron, Silvia Boccato, Frederic Decremps, Kei Hirose, Anna Pakhomova, Daniele Antonangeli
Summary: Solid iron-silicon alloys have important thermodynamic properties for planetary core studies, especially for Mercury. In this study, we conducted in situ X-ray diffraction measurements on iron-silicon alloys to investigate their thermodynamic and thermoelastic properties. We obtained a composition-dependent thermal equation of state for the B2 phase in the Fe-Si system and determined the hcp+B2/B2 phase boundary. Our results provide insights into the density contrast between the solid and liquid phases, which has implications for the buoyancy of the crystallizing material in Mercury's core.
AMERICAN MINERALOGIST
(2023)
Article
Multidisciplinary Sciences
T. M. M. Heenan, I. Mombrini, A. Llewellyn, S. Checchia, C. Tan, M. J. Johnson, A. Jnawali, G. Garbarino, R. Jervis, D. J. L. Brett, M. Di Michiel, P. R. Shearing
Summary: This study characterizes the temperature and mechanical strain of high-rate lithium-ion batteries using advanced synchrotron XRD methods. The results show that the discharge time and optimization strategy significantly affect the internal temperature of the battery under the same current. The temperature rise is caused by heat accumulation, which is influenced by the charging protocol and battery degradation.
Article
Geochemistry & Geophysics
J. Monteux, B. Qaddah, D. Andrault
Summary: The thermal convection in a terrestrial magma ocean prevents sedimentation of solid grains. Understanding the dynamics of solid phase segregation is important for studying solidification mechanisms in the early Earth mantle. Numerical models show that the ability of crystal fraction to disperse or sediment depends on crystal size, density difference, and magma viscosity. Crystal segregation is unlikely to occur in a mantle of pyrolite composition, but is more likely with SiO2-enriched ocean bottoms.
JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS
(2023)
Article
Materials Science, Multidisciplinary
Antoine Cornet, Gaston Garbarino, Federico Zontone, Yuriy Chushkin, Jeroen Jacobs, Eloi Pineda, Thierry Deschamps, Shubin Li, Alberto Ronca, Jie Shen, Guillaume Morard, Nico Neuber, Maximilian Frey, Ralf Busch, Isabella Gallino, Mohamed Mezouar, Gavin Vaughan, Beatrice Ruta
Summary: By combining the brightest x-rays available in synchrotrons with cutting edge high pressure technologies, this study provides direct evidence of the microscopic structural and dynamical mechanisms occurring under in-situ high pressure compression and decompression in metallic glasses. The results show that while pressure promotes density increasing through quasi-elastic structural deformations, the atomic mobility exhibits a hysteresis and is enhanced up to a factor 15 even at temperatures well below the glass transition. This surprising behavior results from a competition between fast avalanche-like atomic rearrangements and slow relaxation processes triggered by an anomalous super-diffusive collective particle displacement.
Article
Chemistry, Physical
Demetrio Scelta, Matteo Ceppatelli, Roberto Bini, Anna Pakhomova, Gaston Garbarino, Mohamed Mezouar, Mario Santoro
Summary: Experimental investigations were conducted on the high temperature transformation of amorphous polymeric carbon monoxide (pCO) in the pressure range of 47-120 GPa. The results showed that the decomposition of a-pCO into CO2 and likely a mixture of amorphous CxOy suboxides and amorphous carbon occurred, supporting the theoretical understanding. It was also found that the decomposition was strongly pressure-dependent with a steep pressure-temperature kinetic barrier.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Robin Freville, Agnes Dewaele, Nicolas Bruzy, Volodymyr Svitlyk, Gaston Garbarino
Summary: The transformations of iron alpha <-> e, alpha -> gamma, and gamma -> e have been characterized under hydrostatic compression conditions in diamond anvil cells. In situ x-ray diffraction and ex situ SEM-EBSD measurements of single or oligocrystals were analyzed using multigrain techniques. The mechanisms of alpha <-> e transitions are martensitic and follow Burgers paths with high plastic activity. A memory effect of the reversion is observed in the majority of the sample, where the initial orientation of alpha-Fe single crystal is recovered. Close to the alpha-gamma -e-Fe triple point, the alpha -> gamma transformation occurs via diffusion and reconstruction of gamma -Fe, while the gamma -> e transformation is martensitic but does not involve plasticity. As a result, the microstructures in e-Fe produced by direct alpha -> e transformation and by alpha -> gamma -> e transitions path are significantly different.
Article
Chemistry, Multidisciplinary
Jianfu Li, Yanlei Geng, Zhenzhen Xu, Pinhua Zhang, Gaston Garbarino, Maosheng Miao, Qingyang Hu, Xiaoli Wang
Summary: External mechanical stress alters the nature of chemical bonds and triggers novel reactions. By compressing silver iodide, mechanical stress weakens the Ag-I ionic bonds and activates the global diffusion of super-ions. This unconventional mechanism of an unexpected decomposition reaction reveals the sophisticated chemistry of simple inorganic compounds under extreme conditions.
Article
Physics, Multidisciplinary
S. Boccato, Y. Garino, G. Morard, B. Zhao, F. Xu, C. Sanloup, A. King, N. Guignot, A. Clark, G. Garbarino, M. Morand, D. Antonangeli
Summary: Amorpheus is a Python-based software that allows the analysis of the structure factor and radial distribution function of amorphous and liquid systems. It is equipped with automatic algorithms for data processing, enabling systematic analysis of experimental datasets collected under high pressure and temperature conditions.
HIGH PRESSURE RESEARCH
(2022)
