Article
Materials Science, Ceramics
P. Jovari, V Nazabal, C. Boussard, S. Cui, I Kaban, S. Michalik, M. A. Webb, D. Le Coq, R. Chernikov, N. Chen, J. Darpentigny
Summary: This study examined glasses with approximate compositions of GeTe4-Ag using multiple experimental techniques. By employing simulation techniques, the chemical correlations were determined. The results showed that Ge atoms were mainly fourfold coordinated, while Te atoms were predominantly twofold coordinated. Additionally, the addition of Ag did not alter the topology of the GeTe4 host network, and neighboring GeTe4 tetrahedra continued to predominantly exhibit corner sharing configuration.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Chemistry, Physical
Stefan Michalik, Pal Jovari, Karel Saksl, Martin Durisin, Dusan Balga, Jacques Darpentigny, Michael Drakopoulos
Summary: Detailed information on the atomic arrangement of glassy Cu54Hf46, Cu61Hf39 and Cu69Hf31 alloys has been obtained through reverse Monte Carlo simulation using high-energy X-ray diffraction and neutron diffraction data. Cu-centered clusters exhibit stronger ordering compared to Hf-centered clusters, and Cu54Hf46 and Cu61Hf39 have better glass forming ability than Cu69Hf31.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
I Pethes, P. Jovari, S. Michalik, T. Wagner, V Prokop, I Kaban, D. Szaraz, A. Hannon, M. Krbal
Summary: Short range order and topology of GexS100-x glasses with a composition range of 20 <= x <= 42 at% were investigated using neutron diffraction, X-ray diffraction, and Ge K-edge extended X-ray absorption fine structure (EXAFS) measurements. The experimental data sets were analyzed using the reverse Monte Carlo simulation method. It was observed that both Ge and S atoms in the glasses satisfied the Mott-rule, with Ge and S atoms having 4 and 2 neighbors, respectively. The chemically ordered network model described the structure of these glasses, with Ge-S bonds being preferred and S-S bonds only present in S-rich glasses. Ge-Ge bonds were found to be necessary in Ge-rich glasses, and the connections between Ge atoms, such as edge-sharing GeS4/2 tetrahedra, were analyzed. The frequency of primitive rings was also calculated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
S. F. Wei, X. D. Wang, K. K. Qiu, T. D. Xu, Q. P. Cao, S. Q. Ding, D. X. Zhang, J. Z. Jiang
Summary: In this study, the origins of pronounced and unpronounced beta-relaxation behaviors in Y60Ni16Al24 and Y60Fe16Al24 metallic glasses were elucidated using experimental and theoretical approaches. The results indicate that the atomic dynamics of mobile atoms are not only related to their local geometry, but also to their chemical compositions.
Article
Materials Science, Multidisciplinary
Kamran Karimi, Amin Esfandiarpour, Rene Alvarez-Donado, Mikko J. Alava, Stefanos Papanikolaou
Summary: The shear-banding instability in quasistatically driven bulk metallic glasses emerges from collective dynamics mediated by shear transformation zones and associated nonlocal elastic interactions. The sharp structural features of shear bands are typically correlated to the sharpness of the plastic yielding transition in alloys composed of multiple different elements, and plastic yielding of bulk metallic glasses with similar element radii is highly dependent on compositional and ordering features. Short-range ordering of icosahedra clusters and strain localization are controlled by the interplay between composition-driven icosahedra-ordering and collectively-driven shear transformation zones.
Article
Chemistry, Physical
Rajan Saini, Saurabh Kapoor, Daniel R. Neuville, Randall E. Youngman, Bianca M. Cerrutti, John S. McCloy, Hellmut Eckert, Ashutosh Goel
Summary: This study focuses on the relationship between the solubility of sulfur (as SO3) and the structure of Na2O-B2O3-SiO2 glasses. The research found an inverse correlation between the sulfur solubility and the degree of network polymerization in the glasses. While the modification of SO3 can compete with depolymerization mechanisms, the conversion of BO3 to BO4 induced by alkali cations is dominant. These findings have important implications for understanding the control of sulfur solubility in borosilicate-based nuclear waste glasses.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Steven Kmiec, Steve W. Martin
Summary: This study focuses on the preparation of mixed oxy-sulfide nitride glasses and explores the interaction between oxygen, sulfur, and nitrogen through structural analysis.
INORGANIC CHEMISTRY
(2021)
Article
Physics, Condensed Matter
Chunyu Han, Weiyu Yang, Yingkun Lan, Minhua Sun
Summary: In this study, the role of minor addition of Al in CuZrAl metallic glasses was investigated using molecular dynamics simulation. The results show that Al atoms tend to act as centers of icosahedron, increasing the fraction of full ICO and facilitating the formation of Bergman medium range order, leading to higher glass forming ability of CuZrAl metallic glasses. The enhancement mechanism of Al addition on Bergman MRO is explained by its adhesive effect on icosahedral clusters.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Jian Yang, Il Sohn
Summary: In this work, the thermal conductivity and thermal diffusivity of alkaline earth borate melts were investigated. The results showed that the composition, modifier cations, and the structure of borate groups play a significant role in determining the thermal properties.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Multidisciplinary Sciences
Navneet Singh, Zhen Zhang, A. K. Sood, Walter Kob, Rajesh Ganapathy
Summary: The conventional wisdom about liquids is that they are completely disordered, but recent observations have shown that liquids have a surprisingly rich microstructure. This microstructure plays a critical role in various physical, biological, and industrial processes. By using advanced imaging techniques and a four-point correlation function, researchers have discovered that bidisperse colloidal liquids have a highly nontrivial structure comprising alternating layers with icosahedral and dodecahedral order. This intermediate-range order is strongly correlated with dynamical heterogeneities and relaxation dynamics in glassy liquids.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Materials Science, Multidisciplinary
Keita Nomoto, Anna Ceguerra, Christoph Gammer, Bosong Li, Huma Bilal, Anton Hohenwarter, Bernd Gludovatz, Jurgen Eckert, Simon P. Ringer, Jamie J. Kruzic
Summary: The study revealed the hierarchical structure of BMGs through nanobeam electron diffraction experiments, showing that the local hardness of microscale domains decreases with the size and volume fraction of atomic clusters with higher local MRO. A model of ductile phase softening was proposed to enable the design of BMGs in the future by tuning the MRO size and distribution in the nanostructure.
Article
Chemistry, Physical
E. Silberstein, G. Makov
Summary: The structure of liquid methanol has been investigated using experimental and computational methods. The quasi-crystalline model is applied to analyze the short-range order of methanol, and molecular dynamics simulations are used to obtain the radial distribution functions. The results suggest that methanol at different temperatures and pressures can have different structures, with open chains and cyclic tetramers being the dominant structures at certain conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Songling Liu, Xinyu Luo, Jingshan Cao, Zhaoyuan Liu, Beibei Xu, Yonghao Sun, Weihua Wang
Summary: This study evaluates the chemical medium-range ordering in liquid alloys using persistent homology, and finds that in metallic glasses, this ordering is regulated by the activation and inhibition of the constituent components, resulting in a Turing pattern in the topology. The chemical medium-range ordering strongly depends on the elemental types.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Physical
Sung Keun Lee, A. Chim Lee, Jin Jung Kweon
Summary: The study investigates the pressure-induced evolution of proximity among cations on a medium-range scale in borate glasses. As pressure increases, segregation between distinct coordination environments decreases, promoting a more homogeneous distribution of structural units. The results highlight a direct link between pressure-induced increase in medium-range disorder and densification of glasses under extreme compression.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Multidisciplinary
C. M. Newman, N. Read, D. L. Stein
Summary: We study short-range Ising spin glasses in equilibrium at infinite system size, and demonstrate that, for a fixed bond realization and a Gibbs state drawn from a suitable metastate, all translation and locally invariant functions of a single pure state in the decomposition of the Gibbs state have the same value for all the pure states in that Gibbs state. We discuss various significant applications to spin glasses.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Mohammad Kassem, Tinehinane Bounazef, Anton Sokolov, Maria Bokova, Daniele Fontanari, Igor Alekseev, Alex C. Hannon, Eugene Bychkov
Summary: High-capacity solid-state batteries are future products for large-scale energy storage, and sodium fast ion conductors are unparalleled materials for these applications. The study shows that isolated sulfur species are related to preferential diffusion pathways in vitreous sodium and silver sulfides, which can be used as a reliable descriptor for fast ion transport. The rational design of sulfide electrolytes can lead to superior ionic diffusion in glassy systems.
INORGANIC CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Yasmine Hamiane, Abdelali Hayoune, Louis Hennet, Djamel Hamana
Summary: This study investigates the effect of non-isothermal heating on the structural evolution of an Al/IF steel multilayered composite produced by the accumulative roll bonding (ARB) method. The results show that ARB leads to the dispersion of Fe layers between Al layers without the formation of a diffusion layer. Continuous heating induces a recovery reaction in the Al layers, causing contraction and partial softening of the material. At higher temperatures, the formation of the intermetallic compound Al5Fe2 leads to significant expansion, which can be explained by an increase in atomic specific volume.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Article
Materials Science, Ceramics
M. Bokova, A. Paraskiva, D. Fontanari, A. Cuisset, M. Kassem, E. Bychkov
Summary: Thallium thiogermanate glasses and crystals were studied using Raman spectroscopy and DFT modelling. The Raman spectra of the known crystalline compounds were consistent with the crystal structure and DFT modelling of the respective clusters. The glasses can be divided into semiconducting and ion-conducting alloys, with different structural motifs and fragmentation patterns.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Lawrence V. D. Gammond, Rita Mendes Da Silva, Anita Zeidler, Hesameddin Mohammadi, Randall E. Youngman, Bruce G. Aitken, Pierre Florian, Daniel R. Neuville, Louis Hennet, Henry E. Fischer, Alex C. Hannon, Chris J. Benmore, Philip S. Salmon
Summary: The structure of magnesium aluminosilicate glasses was explored using neutron and x-ray diffraction, and the results were interpreted with the aid of Al-27 magic angle spinning nuclear magnetic resonance spectroscopy. It was found that magnesium ions do not contribute to the glass network, and aluminum atoms exhibit fourfold and fivefold coordination. The study also discovered that structural changes affect the glass hardness, which is related to the aluminum-oxygen coordination number and the availability of nonbridging oxygen atoms.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Marie-Louise Saboungi, Oleg Borodin, David L. L. Price, Bela Farago, Miguel A. A. Gonzalez, Shinji Kohara, Lucile Mangin-Thro, Andrew Wildes, Osamu Yamamuro
Summary: A new class of electrolytes, hybridizing aqueous with non-aqueous solvents, has been reported. The structure of an electrolyte composed of a mixture of LiTFSI-water and LiTFSI-dimethyl carbonate was measured using high-energy X-ray diffraction and polarized neutron diffraction. The results were compared with molecular dynamics simulations, which showed good agreement except for the prediction of intense scattering in partially deuterated samples, indicating a partial segregation between the two solvents not observed in experimental measurements.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Review
Instruments & Instrumentation
Leighanne C. C. Gallington, Stephen K. K. Wilke, Shinji Kohara, Chris J. J. Benmore
Summary: The popularity of PDF analysis for X-ray total scattering data has increased as access to ex situ synchrotron data has expanded. There is a growing demand for user-friendly software to extract PDFs accessible to non-experts. This review compares the accuracy of different software in analyzing scattering data, emphasizes the importance of normalization and corrections, and highlights the need to understand competing conventions in defining the PDF.
QUANTUM BEAM SCIENCE
(2023)
Article
Chemistry, Physical
Andrey S. Tverjanovich, Oleg B. Tsiok, Vadim V. Brazhkin, Maria Bokova, Arnaud Cuisset, Eugene Bychkov
Summary: Glassy GeS2 undergoes significant changes in bandgap, structure, and chemical properties under high pressure and temperature conditions, with a slow recovery process. These findings are important for understanding material behavior under extreme conditions and its potential applications in optoelectronic devices and other advanced technologies.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Multidisciplinary Sciences
James W. E. Drewitt, Adrian C. Barnes, Sandro Jahn, Richard A. Brooker, Louis Hennet, Daniel R. Neuville, Henry E. Fischer
Summary: The structure of aerodynamically levitated liquid FeAl2O4 was studied using neutron diffraction and molecular dynamics simulations, and it was found to be an ionic liquid without any preference for specific structural motifs.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Andrey Tverjanovich, Chris J. Benmore, Maxim Khomenko, Anton Sokolov, Daniele Fontanari, Sergei Bereznev, Maria Bokova, Mohammad Kassem, Eugene Bychkov
Summary: In order to meet the demands of neuromorphic computing, reconfigurable optical metamaterials, and other applications, next-generation phase-change materials with better energy efficiency and wider temperature and spectral ranges are needed. Gallium tellurides are promising compounds due to their higher melting and crystallization temperatures, low switching power, and fast switching rate. Gallium tellurides also exhibit unusual phenomena, such as nanotectonic compression and viscosity anomalies near their melting points. By using high-energy X-ray diffraction and first-principles simulations, the atomic structure of amorphous Ga2Te5 PLD films will be elucidated and compared with the crystal structure of tetragonal gallium pentatelluride, and the electrical, optical, and thermal properties of these two materials will be investigated to assess their potential for memory applications.
Article
Materials Science, Multidisciplinary
Philip S. Salmon, Anita Zeidler, Motoki Shiga, Yohei Onodera, Shinji Kohara
Summary: The structure of permanently densified silica glass is investigated using neutron and x-ray diffraction and atomistic models. The focus is on the ordering on an intermediate length scale that originates from the formation of n-rings. The densification process affects this ordering, as evidenced by changes to the first sharp diffraction peak. However, the distribution of ring sizes does not directly influence the form of this peak. Instead, a significant contribution to glass densification is from compaction of the n-rings, which is quantified by the radius of gyration and lifetime of the rings.
Article
Materials Science, Multidisciplinary
Y. Hbiriq, M. R. Ammar, C. Fantini, L. Hennet, M. Zaghrioui
Summary: In this paper, the fundamental optical properties of polishing-induced defects in sp2 carbons are investigated using angle-resolved polarized Raman scattering and theoretical calculations. The study reveals the types of defects that contribute to the spatially inhomogeneous increase of the D-band intensity and sheds light on the behavior of the D-band as a function of graphene layer orientation caused by polishing. The insignificant change in I2D/IG, width, and position of the G band after polishing, and the insensitivity of less ordered carbons are also discussed.
Article
Materials Science, Multidisciplinary
Mohammad Kassem, Chris J. J. Benmore, Andrey Tverjanovich, Takeshi Usuki, Maxim Khomenko, Daniele Fontanari, Anton Sokolov, Koji Ohara, Maria Bokova, Shinji Kohara, Eugene Bychkov
Summary: Antimony sesquisulfide Sb2S3 is an outstanding advanced functional material in various rapidly growing applications. The high optical and electric contrast between the crystalline and amorphous states of Sb2S3 is due to the different short and intermediate range order. Substitution with anions (Se) or cations (Bi) can further improve the material's performance.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Maria R. Konnikova, Maxim D. Khomenko, Andrey S. Tverjanovich, Sergei Bereznev, Anna A. Mankova, Olga D. Parashchuk, Ivan S. Vasilevsky, Ilya A. Ozheredov, Alexander P. Shkurinov, Eugene A. Bychkov
Summary: This study investigates the optical characteristics and THz dielectric permittivity of GeTe2, a novel phase change material prepared by pulsed laser deposition. The study shows a significant difference in conductivity between the crystalline and amorphous states, with a 7-order magnitude contrast. By using GeTe2 PLD films, a THz metasurface in the form of a periodic structure is designed and prepared, which allows for the tuning of THz resonance through thermal control or light-induced crystallization response, achieving dynamic and tunable functionality. The intensity characteristics of the Raman peak at 155 cm(-1) are proposed to be used for controlling the state of the metasurface. Density functional theory (DFT) modeling demonstrates a decrease and disappearance of the 155 cm(-1) mode intensity, which is assigned to Te-Te stretching in amorphous chain fragments, during the crystallization process.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Hirokazu Masai, Shinji Kohara, Toru Wakihara, Yuki Shibazaki, Yohei Onodera, Atsunobu Masuno, Sohei Sukenaga, Koji Ohara, Yuki Sakai, Julien Haines, Claire Levelut, Philippe Hebert, Aude Isambert, David A. Keen, Masaki Azuma
Summary: Densified amorphous silica (SiO2) fabricated from siliceous zeolite (SZ) remains permanently densified, unlike densified glassy SiO2 (GS) fabricated by cold compression. The topology of the densified SZ retains the characteristics of crystalline SZ, while the densified GS relaxes to pristine GS after thermal annealing. These findings suggest the possibility of designing new functional amorphous materials by tuning the topology of the initial zeolitic crystalline phases.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Physical
Miguel Angel Gonzalez, Hiroshi Akiba, Oleg Borodin, Gabriel Julio Cuello, Louis Hennet, Shinji Kohara, Edward J. Maginn, Lucile Mangin-Thro, Osamu Yamamuro, Yong Zhang, David L. Price, Marie-Louise Saboungi
Summary: In this study, a systematic diffraction study of water-in-salt electrolytes and water-in-bisalt electrolytes was conducted using high-energy X-ray diffraction and polarized and unpolarized neutron diffraction. The measurements provided detailed information about the short- and intermediate-range order of the solutions. The experimental results were compared with molecular dynamics simulations, highlighting the differences between simulations and suggesting potential improvements for the force fields used in the simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
