Article
Chemistry, Physical
Xiao-Juan Ma, Rui Zhang
Summary: This study systematically investigates the cooperative activated hopping dynamics of matrix and penetrant particles in binary sphere mixture systems. It is found that in high activation barrier cases, the long-range elastic distortion generated by a matrix particle hopping over its cage confinement always generates a nonnegligible elastic barrier. The study also reveals that increasing the penetrant-to-matrix size ratio or the penetrant-matrix cross-attraction strength universally enlarges the composition window of matrix/penetrant cooperative activated hopping dynamics.
Review
Chemistry, Multidisciplinary
Indrajit Tah, Anoop Mutneja, Smarajit Karmakar
Summary: Glasses are prevalent in nature and play a significant role in our daily lives. The dynamics of glass-forming systems, ranging from microscopic to macroscopic scales, exhibit slow and heterogeneous behaviors. Recent research has shown that there are growing dynamic and static correlation lengths associated with the observed dynamical heterogeneity and rapid rise in viscosity, highlighting the complexity of glassy dynamics.
Article
Biochemistry & Molecular Biology
Giuseppe Porpora, Francesco Rusciano, Raffaele Pastore, Francesco Greco
Summary: Glass transition is an intriguing open issue in molecular liquids, and recent research has found that the relationship between macroscopic timescales and cage-jump quantities changes on approaching the glass transition.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Mengtan Liu, Ryan D. McGillicuddy, Hung Vuong, Songsheng Tao, Adam H. Slavney, Miguel Gonzalez, Simon J. L. Billinge, Jarad A. Mason
Summary: Molten phases of metal-organic networks offer exciting opportunities for using coordination chemistry principles to access liquids and glasses with unique and tunable structures and properties. General thermodynamic strategies provide increased enthalpic and entropic driving force for reversible, low-temperature melting transitions in extended coordination solids, illustrated through a systematic study of bis(acetamide)-based networks with record-low melting temperatures. Weak coordination bonds, conformationally flexible bridging ligands, and weak electrostatic interactions contribute to the low melting temperatures of these compounds, reducing enthalpy and increasing entropy of fusion.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
B. Yao, Z. Wojnarowska, M. Paluch
Summary: The ultimate aim of researchers is to predict the properties of matter based on molecular structure, but achieving this goal is still challenging. By comparing two compounds, benzene and cyclohexane, which differ only in the type of six-carbon ring, the study demonstrates how aromaticity affects the relaxation dynamics behavior of supercooled liquid and glass. Through experiments under ambient and elevated pressure, the researchers identified which dynamic and thermodynamic quantities are sensitive to such structural differences and which are not.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Multidisciplinary Sciences
Baicheng Mei, Yuxing Zhou, Kenneth S. Schweizer
Summary: Understanding the activated dynamics in diverse glass-forming liquids over a wide time range is a challenge in physics, physical chemistry, and materials science. Currently, there is still a lack of a predictive theory that covers both noncooperative and cooperative relaxation. Experimental data has validated a recent microscopic dynamical theory prediction, providing a different conceptual view of the global relaxation map.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Materials Science, Multidisciplinary
B. Q. Wu, L. T. Kong, J. F. Li
Summary: This study thoroughly investigated the glass-forming ability of Cu-Ag alloys at different compositions using molecular dynamics simulations. The results showed that the eutectic alloy exhibited the best glass-forming ability, with a critical cooling rate significantly lower than that of pure metals. The number of densely packed icosahedral-like clusters increased with increasing solute content in the alloy. While the dynamical properties of Cu-Ag melts were composition-independent at high temperatures, they clearly changed with composition at low temperatures.
Article
Physics, Multidisciplinary
Gerhard Jung, Giulio Biroli, Ludovic Berthier
Summary: We propose GlassMLP, a machine learning framework that utilizes physics-inspired structural input to predict long-time dynamics in deeply supercooled liquids. Our deep neural network shows superior performance compared to existing methods, requiring less training data and fitting parameters. GlassMLP accurately predicts four-point dynamic correlations and the geometry of dynamic heterogeneity. The transferability across system sizes enables efficient study of temperature-dependent spatial dynamic correlations, revealing significant changes in the geometry of rearranging regions.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Fluids & Plasmas
He Huang, Alexei Ivlev, Volodymyr Nosenko, Wei Yang, Cheng-Ran Du
Summary: The propagation of a dissipative soliton was studied experimentally in a two-dimensional binary complex plasma. The crystallization was suppressed in the particle suspension where two types of particles were mixed. Individual particle motions were recorded using video microscopy, and the macroscopic properties of the solitons were measured in the amorphous binary mixture and plasma crystal. Comparisons showed distinct differences in velocity structures and distributions between solitons in the amorphous and crystalline regions. Local structure rearrangement was also observed in and behind the soliton, contrasting with the plasma crystal. Langevin dynamics simulations matched the experimental observations.
Article
Chemistry, Physical
Yuxuan Chen, Shidong Feng, Xiaoqian Lu, Heng Kang, K. L. Ngai, Limin Wang
Summary: Caged dynamics is a precursor to b-relaxation and part of the complex relaxation dynamics of metallic glasses. However, the pressure dependence and underlying mechanisms of caged dynamics in glass-forming metallic liquids have not been fully understood. In this study, molecular dynamics simulations were used to investigate the caged dynamics of La80Al20 liquid under different pressures. The findings reveal the transformation of dominant polyhedra and the weakening of unusual caged dynamics due to enhanced rearrangement of atoms and increased vibrational diversity under pressure.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
J. Q. Wu, H. P. Zhang, M. Z. Li
Summary: The relationship between structure and relaxation dynamics in metallic glass-forming liquids was studied through classical molecular dynamics simulations. It was found that the Debye-Waller factor decreases with increasing five-fold local symmetry and a new equation describing this relationship was derived. These findings suggest a common structural basis for both short-time beta-relaxation and long-time alpha-relaxation dynamics.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
W. Zhu, Y. Xia, B. G. Aitken, S. Sen
Summary: In deeply supercooled regime, the onset of shear thinning and transition from Newtonian to non-Newtonian behavior in select chalcogenide and oxide network glass-forming liquids were studied, showing a temperature-dependent relationship. The shear thinning mechanism in network liquids appears to be fundamentally different from other types of glass-forming liquids, with reduced shear rate decreasing with increasing temperature, particularly with higher fragility.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Ceramics
Pierre Lucas
Summary: Fragile-to-strong (FTS) transitions have been observed in all categories of glass-forming systems, leading to a change from Arrhenius to non-Arrhenius viscosity behavior, along with anomalies in various thermodynamic variables. Experimental evidence supports the presence of FTS transitions, where a peak in heat capacity and density extrema with a negative expansion coefficient are found. Spectroscopic analyses also reveal distinct structural changes across these liquid-liquid transitions. Reports of FTS transitions in each category of liquid are reviewed.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Ceramics
Fumiya Noritake
Summary: Accurate knowledge of the diffusion mechanism of network-forming elements in silicate liquids is crucial for understanding transport properties. While previous studies have focused on alkali diffusion, this research uses molecular dynamics simulations to reveal that oxygen atoms diffuse via a site exchange mechanism, while silicon diffusion involves bond-exchange events leading to network deformation.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Ceramics
A. A. Lukichev
Summary: This paper proposes new simple power functions to describe the relationship between the viscosity of glass-forming substances and temperature and pressure. These functions are based on an activation model theory and are shown to be in good agreement with practical dependencies. The new functions serve as a simple and effective tool for investigating the properties of glass-formers, revealing unknown effects and variable fragility.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Chemistry, Physical
Heng Kang, Xin Ye, Ji Wang, Shaopeng Pan, Limin Wang
JOURNAL OF ALLOYS AND COMPOUNDS
(2019)
Article
Chemistry, Physical
Heng Kang, Zijing Li, Shidong Feng, Shaopeng Pan, Limin Wang
JOURNAL OF ALLOYS AND COMPOUNDS
(2020)
Article
Chemistry, Physical
Heng Kang, Shidong Feng, Zijing Li, Shaopeng Pan, Limin Wang
Summary: The study reveals that the atomic dynamics of Zr in metallic glass-forming liquid is unexpectedly more active than Cu under super-high pressures, challenging the conventional understanding of the speed relationship between Cu and Zr atoms. It is also found that Zr can form shorter-bonded atomic structures under super-high pressures, leading to its exceptional atomic dynamics.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Heng Kang, Yanhui Zhang, Ji Wang, Shidong Feng, Limin Wang
Summary: The research reveals the significance of local symmetry in the dynamics of metallic glass-forming liquids, with local symmetry entropy playing a role in rearrangements and diffusion. The diffusion coefficient can be described by a scaling with local symmetry entropy, which also shows a linear correlation with two-pair entropy, indicating a contribution to the decrease of thermodynamic entropy in undercooled liquids during the cooling process.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
Article
Physics, Applied
Heng Kang, Ji Wang, Yanhui Zhang, Zijing Li, Shidong Feng, Juntao Huo, Li-Min Wang
Summary: Glass formation is crucial for understanding glass transition and designing new bulk metallic glasses. By combining experiments and simulations, this study explores the mystery of glass-forming ability from the perspective of vibrational entropy in Zr-Cu alloys. The results reveal that excess vibrational entropy in crystalline states and low-frequency vibration modes can disclose the underlying physics of good glass formers, providing guidance for more efficient composition design of novel glasses.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Yuxuan Chen, Shidong Feng, Xiaoqian Lu, Heng Kang, K. L. Ngai, Limin Wang
Summary: Caged dynamics is a precursor to b-relaxation and part of the complex relaxation dynamics of metallic glasses. However, the pressure dependence and underlying mechanisms of caged dynamics in glass-forming metallic liquids have not been fully understood. In this study, molecular dynamics simulations were used to investigate the caged dynamics of La80Al20 liquid under different pressures. The findings reveal the transformation of dominant polyhedra and the weakening of unusual caged dynamics due to enhanced rearrangement of atoms and increased vibrational diversity under pressure.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Ceramics
Heng Kang, Yanhui Zhang, Xiaoqian Lu, Shaopeng Pan, Ji Wang, Shidong Feng, Limin Wang
Summary: The intensity and origin of boson peaks are influenced by the vibrational amplitudes, anisotropy, and local geometric distortion.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Xianan Luo, Heng Kang, Xiaofeng Niu, Junwei Qiao, Kaikai Song, Weimin Wang, Jingyu Qin, Shaopeng Pan
Summary: Understanding the mixing properties of liquids is crucial for designing new materials. In this work, the mixing effect of Zr-Cu metallic liquids was investigated using molecular dynamics simulations, revealing interesting findings.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Physical
Yuxuan Chen, Shidong Feng, Xiaoqian Lu, Shaopeng Pan, Chaoqun Xia, Li-Min Wang
Summary: Using molecular dynamics simulations, the bridging role of slow atoms in unusual caged dynamics and beta-relaxation is revealed. Slow atoms are bounded by neighboring atoms in the stage of unusual caged dynamics, making it difficult for them to break the cage and causing more high-frequency vibrations and random atomic jumps. The movement of slow atoms changes from individual atoms vibrating inside the cage to a string-like pattern, causing decay of the cages and inducing beta-relaxation.
JOURNAL OF CHEMICAL PHYSICS
(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)
