Article
Materials Science, Coatings & Films
Shuang Zhang, Chuang Dong, Peter Haeussler
Summary: This article discusses the spherical-periodic order in the pair-correlation functions of crystalline systems, using simple crystal structures as examples. The spherical-periodic picture helps to understand the atomic density distribution and charge-neutral entities in crystal structures.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
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
Materials Science, Multidisciplinary
Mitra L. Taheri, Elaf Anber, Annie Barnett, Simon Billinge, Nick Birbilis, Brian DeCost, Daniel L. Foley, Emily Holcombe, Jonathan Hollenbach, Howie Joress, Georgia Leigh, Yevgeny Rakita, James M. Rondinelli, Nathan Smith, Michael J. Waters, Chris Wolverton
Summary: This article reviews the opportunities and challenges associated with complex concentrated materials that exhibit short-range order. It discusses the difficulties in accurately representing, characterizing, and designing materials with such complexity. The advancements in high-resolution, high-fidelity methods, and machine-learning-aided techniques have paved the way for the realization of deterministically short-range ordered complex concentrated systems, enabling their development for various applications in functional, structural, and biomedical fields.
Article
Physics, Condensed Matter
R. M. Khusnutdinoff, R. R. Khairullina, A. A. Suslov, V. Lad'yanov, A. Mokshin
Summary: This study reveals the presence of icosahedral short-range order in nickel melts, which can transform into clusters with a fcc/hcp symmetry through a "liquid-crystal" phase transition. It also highlights the inadequacy of the Voronoi tessellation method in correctly identifying the distorted icosahedral short-range order in metal melts.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Nathan J. Szymanski, Zhengyan Lun, Jue Liu, Ethan C. Self, Christopher J. Bartel, Jagjit Nanda, Bin Ouyang, Gerbrand Ceder
Summary: Pair distribution function (PDF) analysis is a powerful technique for characterizing short-range order (SRO) in disordered materials. This study outlines an approach to model SRO using first-principles calculations based on the cluster-expansion formalism and validates it on neutron scattering data from two disordered rocksalt oxyfluorides. The results demonstrate the importance of considering local variations in site occupancies and bond lengths in accurately interpreting experimental PDF data.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
O. S. Roik, O. M. Yakovenko, Ya O. Kashirina, V. P. Kazimirov, V. E. Sokol'skii, M. Yu Rebenko, S. M. Galushko, N. Golovataya
Summary: The short-range order (SRO) in liquid Al-Co-Sn alloys was investigated using XRD and RMC simulation in a wide concentration range. The influence of atomic size ratio and pair atomic interactions on the SRO was discussed. Three concentration regions with different local atomic structures were found. At low tin content, the SRO was similar to Al-Co melts, while at high Sn content, the local atomic structure resembled liquid tin with evenly distributed Al and Co atoms.
PHYSICS AND CHEMISTRY OF LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Olexiy Yakovenko, Volodymyr Kazimirov, Yaroslavna Kashirina, Volodymyr Sokolskii, Nataliya Golovataya, Natalia Kotova, Oleksandr Roik
Summary: The short-range order in liquid Al-Ni-Sn alloys was studied using X-ray diffraction and Reverse Monte Carlo simulations. The results show that Al-Sn-Ni melts have a micro-inhomogeneous structure with the presence of atomic clusters resembling liquid Sn and Ni-Sn coordination. The influence of atomic size ratio and pair atomic interactions on the short-range order is discussed.
Article
Metallurgy & Metallurgical Engineering
Yu. P. Chernenkov, N. V. Ershov, Yu. N. Gornostyrev, V. A. Lukshina, O. P. Smirnov, D. A. Shishkin
Summary: The atomic structure of Fe-Ga alloys with different compositions has been studied using X-ray diffraction method. It was found that the alloy with 18% gallium forms short-range order of D0(3) type, and the volume fraction of D0(3) phase increases significantly during annealing. In the alloys with other compositions, the D0(3) type of short-range order is absent, but diffuse peaks related to small clusters were observed.
PHYSICS OF METALS AND METALLOGRAPHY
(2022)
Article
Nanoscience & Nanotechnology
Claudio Geraldo Schon
Summary: Short-range order (SRO) strengthening in alloys is attributed to increased resistance to dislocation slip caused by breaking favorable bonds. This study focuses on the dissipated energy due to the formation of a diffuse antiphase boundary (APB), showing that SRO strengthening is important in defining the friction stress on gliding dislocations.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Pankaj Rajak, Nitish Baradwaj, Ken-ichi Nomura, Aravind Krishnamoorthy, Jose P. Rino, Kohei Shimamura, Shogo Fukushima, Fuyuki Shimojo, Rajiv Kalia, Aiichiro Nakano, Priya Vashishta
Summary: The study focuses on the prototypical FSDP in GeSe2 glass and melt, using neural-network quantum molecular dynamics (NNQMD) for large-scale simulations with validated quantum mechanical accuracy, quantitatively comparing with neutron scattering data.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Multidisciplinary
Citian Wang, Ting Cheng, Zhirong Liu, Feng Liu, Huaqing Huang
Summary: This article introduces a counterintuitive theoretical discovery that atomic structural disorder through amorphization can induce electronic topological order in an otherwise topologically trivial crystal. The study analyzes the underlying topological phase transition from a trivial crystal to a topological amorphous using an effective medium theory. The findings suggest the possibility of observing an electronic ordering transition accompanied by a structural disorder transition.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Wei Chen, Lin Li, Qiang Zhu, Houlong Zhuang
Summary: Complex concentrated alloys (CCAs) have attracted significant attention for their wide range of applications and novel properties. Chemical short-range ordering (CSRO) in CCAs plays a crucial role in understanding their properties and phase stability. This article reviews recent experimental efforts in identifying and characterizing CSRO in CCAs, and discusses theoretical and computational techniques, such as density functional theory (DFT) and molecular dynamics (MD), used to investigate CSRO effects.
Article
Chemistry, Physical
Jong Woo Choi, Jeong Tae Kim, Je Hyung Park, Sung Hwan Hong, Hae Jin Park, Taek Jib Choi, Ki Buem Kim
Summary: This study evaluated the microstructure and mechanical properties of as-cast non-equiatomic medium entropy alloys, showing that MEAs with 10% Cr content exhibited the highest yield strength and excellent plastic strain. Abnormal deformation behaviors, such as double-yielding phenomenon, were observed in the stress-strain curve, which was related to phase transformation during compressive loading as confirmed through TEM analysis.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Dileep Kumar Yadav, Qiang Zhang, Krzysztof Gofryk, Harikrishnan S. Nair, Sitharaman Uma
Summary: We conducted a comprehensive study on the synthesis, structure, and magnetic properties of honeycomb oxide Na3Mn2SbO6 using neutron diffraction, heat capacity, and magnetization measurements. Our results confirmed a monoclinic structure and demonstrated the coexistence of long-range and short-range magnetic ordering. We also observed a spin-flop transition and identified the fully ordered magnetic ground state of Na3Mn2SbO6 as a Neel antiferromagnetic. These findings highlight the importance of developing new honeycomb oxides.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Deniz Bozoglu, Sahin Yakut, Kemal Ulutas, Deniz Deger
Summary: Thin film polyethylene oxide, produced by the thermal evaporation technique, exhibits structural and property differences compared to bulk polyethylene oxide. The dielectric constant of polyethylene oxide thin film is 10 times greater than that of bulk polyethylene oxide. There is consistency among dielectric constants, activation energies, and free volume fractions for both thin film and bulk samples. Polyethylene oxide thin film is observed to be more brittle than bulk polyethylene oxide.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Xiaozhen Fan, Zhuo Wang, Zheng Fang, Huiqun Ye, Jinju Zheng, Jianqiang Zhang, Yanjun Qin, Yao Zhai, Yanlong Miao, Zixiang Zhao, Can Yang, Jiajun He, Zhenghang Wei, Yunzhang Fang
Summary: The microscopic strain evolution and microstructural of FeCuNbSiB amorphous alloy samples were studied under both free and tensile stress annealing conditions. It was found that an amorphous-nanocrystalline structure was developed in both samples after annealing at 813 K, and the size of nanocrystals was limited by the applied stress.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki
Summary: Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, its reliable and accurate application to multi-component glass systems faces challenges due to limited force fields (FFs) and the complexity of chemical environments. This study demonstrates the feasibility of efficient and accurate large-scale density functional theory (DFT) calculations for multi-component glass systems. The evaluation of classical FFs based on the results of large-scale DFT calculations reveals low accuracy for non-bridging oxygen atoms, and differences in Si-O-Si angle distribution and electronic structure for X = Mg.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Petr Shvets, Ksenia Maksimova, Aleksandr Goikhman
Summary: In this study, vanadium oxide xerogel samples were successfully synthesized through a liquid phase reaction and the interaction of films with water. The samples were thoroughly analyzed using X-ray diffraction and Raman spectroscopy, revealing the existence of two distinct phases. It was also discovered that previous misinterpretations regarding the high-pressure polymorph structure were due to the formation of a high-temperature phase. These findings highlight the potential for further refining and expanding the current structural models of vanadium oxide xerogel in future research efforts.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Yiran Zhang, Jing Pang, Qingchun Xiang, Dong Yang, Yinglei Ren, Xiaoyu Li, Keqiang Qiu
Summary: The effect of the volume fraction of body-centered cubic (BCC) crystal on the room temperature brittleness of Fe-based amorphous nanocrystalline alloys was investigated. Molecular dynamics simulations were conducted to obtain seven model samples with different embedded BCC nanocrystal contents. The results showed a gradient decrease in the plasticity of the alloys with different nanocrystal contents.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Moustafa Sahnoune Chaouche, Hani K. Al-Mohair, Shavan Askar, Barno Sayfutdinovna Abdullaeva, Naseer Ali Hussien, Ahmed Hussien Alawadi
Summary: In this work, a novel micromechanical data-driven machine learning framework was proposed to characterize material parameters in bulk metallic glasses. The framework utilized nanoindentation simulations with Berkovich and spherical tips to compile a vast collection of data on material behavior in BMGs. The developed machine learning model efficiently predicted critical material properties and highlighted the importance of input feature weight functions.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Louisiane Verger, Vinuyan Ganesaratnam, Virginie Nazabal, Sebastien Chenu, Christophe Calers, David Le Coq, Laurent Calvez, Olivier Hernandez, Xiang-Hua Zhang
Summary: Crystallization in Ga, Sb, and Se glasses was studied, and a correlation between Se content, crystalline phases, and electrical conductivity was observed. The resulting glass-ceramics exhibited significantly higher conductivity compared to other Se-based glass-ceramics.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Seong-Sik Shin, Ga-Yeong Kim, Byeonggwan Lee, Jae-Hwan Yang, Yeon-Su Son, Jung-Hoon Choi, Jae-Young Pyo, Ki Rak Lee, Hwan-Seo Park, Hyun Woo Kang
Summary: In this study, silver tungstate-tellurite glass with different loading of AgI was developed for immobilization of radioactive iodine. The effects of increasing the amount of AgI on the glass matrix were investigated. The leaching properties of all samples were evaluated, and it was found that the release of all elements satisfied the US regulation.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Chunghee Nam
Summary: This study demonstrates the prediction performance of a CNN regression model for the magnetic entropy changes and transition temperatures of bulk metallic glasses with magnetocaloric effects. The model achieved high prediction performance, as measured by the determination coefficient and root mean square error. The results showed good agreement with experimental values and reported results.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
A. Hosny, Y. M. Moustafa, G. El-Damrawi
Summary: In this study, crystalline glass ceramics were obtained directly from glasses using an ion exchange process between lead bromide and oxygen ions. The addition of lead bromide caused significant changes in the glass structure and the formation of specific crystalline phases.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Luana Cristina Feitosa Alves, Jheimison Ferreira Gomes, Natacya Fontes Dantas, Maria Nayane Queiroz, Pablo Nabuco Portes, Francielle Sato, Nilma de Souza Fernandes, Karina Miyuki, Celso Vataru Nakamura, Alysson Steimacher, Franciana Pedrochi
Summary: This study evaluated the influence of CaF2 addition on the bioactivity of the samples. The results showed that the samples exhibited good bioactivity and cytocompatibility, making them suitable for biomedical applications.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
N. Keninger, S. Feller
Summary: The principles of Topological Constraint Theory (TCT) were used to study alkali borate and silicate glass systems. Structural models were developed based on experimental data and used to predict properties of the glass.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Hao Wang, Chengliang Zhao, Chuntao Chang, Shengli Zhu, Zhankui Zhao
Summary: The relationship between the heterogeneous structure and structural relaxation in metallic glasses was explored by investigating the quasielastic and viscoelastic behavior of a Zr55Cu30Ni5Al10 metallic glass. Stress-annealing treatment was used to retain elastic strain energy, and a unique creep recovery phenomenon was observed during the reheating process. The Maxwell model was employed to qualitatively describe the mechanisms of elastic strain energy retention and release.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Sihyung Lee, Giyeol Han, Karuppasamy Pandian Marimuthu, Hyungyil Lee
Summary: This study presents a method for extracting FVM parameters of Zr-based TFMG using MD and FEA, and validates the method through simulation and experiments.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Nedra Saad, Mohamed Haouari, Mayssa Ibrahim, Noura Amamou
Summary: In this work, we investigated the optical properties of a fluorophosphate glass system doped with Tb3+ and Eu3+ ions. We found that the emitted light can be tuned by changing the doping concentration, excitation wavelength, or excitation power, which is important for the design of solid-state lighting sources.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
