Article
Multidisciplinary Sciences
Jiri Orava, Shanoob Balachandran, Xiaoliang Han, Olga Shuleshova, Ebrahim Nurouzi, Ivan Soldatov, Steffen Oswald, Olof Gutowski, Oleh Ivashko, Ann-Christin Dippel, Martin Zimmermann, Yurii P. Ivanov, A. Lindsay Greer, Dierk Raabe, Michael Herbig, Ivan Kaban
Summary: The study used a combination of high-energy X-ray diffraction, containerless solidification during electromagnetic levitation, and transmission electron microscopy to investigate the phase evolution in a prototype Cu-Zr-Al glass during flash-annealing. Most of the phases formed during flash-annealing were found to be transient states, with only the B2 CuZr phase exhibiting equilibrium composition. Al-rich precipitates with a diameter of less than 10nm were also observed.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
C. J. Chen, R. Xu, B. J. Yin, Y. Z. He, J. Y. Zhang, P. Zhang, B. L. Shen
Summary: The dynamic mechanical relaxation processes of metallic glasses were investigated in this study. The results showed that alpha relaxation was observed in the HE-MGs and Vit1 MG. The activation energies of the HE-MGs were higher than that of the Vit1 MG. The dynamic mechanical properties were discussed in light of the KWW and QPD models, indicating different dynamic heterogeneities and defect concentrations in the four MGs.
Article
Materials Science, Multidisciplinary
Guichao Hu, Lingkang Wu, Zhiyong Ren, Jie Shi, Yufei Li, Ben Xu, Chao Luo
Summary: In this study, the solidification kinetic coefficients of gamma metallic uranium were calculated using free solidification simulation (FSS) and interface fluctuation simulation (FS) based on molecular dynamic methods. The results indicate that FSS and FS have similar performance.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Multidisciplinary Sciences
Zhen Zhang, Jun Ding, Evan Ma
Summary: Plastic flow in metallic glasses is not caused by identifiable local defect regions. Through a realistic model, we found that shear transformations involve only a small percentage of atoms and their locations and distribution vary under different mechanical loading conditions.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Thermodynamics
Adam Revesz, Talaye Arjmandabasi, Erhard Schafler, David J. Browne, Zsolt Kovacs
Summary: Bulk metallic glass of Cu38Zr54Al8 composition was synthesized and subjected to severe plastic deformation. The microstructure and thermal behavior of the glass were examined using X-ray diffraction and differential scanning calorimetry. The glass showed excellent glass forming parameters and a two-stage devitrification event during heating. The glassy structure was preserved during the deformation process, indicating high stability against devitrification.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Materials Science, Multidisciplinary
Hong Li, Qing-Xiang Pei, Zhen-Dong Sha, Paulo S. Branicio
Summary: The study investigates the fracture toughness of metallic glasses, finding that cooling rate and strain rate play a crucial role in increasing toughness. Additionally, the fracture toughness decreases as temperature increases.
MECHANICS OF MATERIALS
(2021)
Article
Engineering, Mechanical
Yujie Cheng, Jinlei Dong, Yidi Shen, Fucheng Li, Qi An, Minqiang Jiang, Yanhui Liu, Chenguang Huang, William A. Goddard, Xianqian Wu
Summary: In this paper, the authors investigate the impact resistance of metallic glass nanofilms and demonstrate that the resistance can be significantly increased by laminating thin monolayers, overcoming the size effects. They also find that the interfaces between the layers play an important role in the impact resistance.
EXTREME MECHANICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Gennady Poletaev, Yuri Gafner, Svetlana Gafner, Yuriy Bebikhov, Alexander Semenov
Summary: The devitrification process of copper nanoparticles in vacuum and in a silver shell was studied using molecular dynamics simulation. The results show that smaller particles have higher devitrification temperatures due to a higher fraction of atoms near the interface. The presence of a silver shell significantly increases the devitrification temperature. The nucleation mechanisms of crystalline phase formation differ in vacuum and in a silver shell.
Article
Materials Science, Multidisciplinary
Saade Abdalkareem Jasim, Muneam Hussein Ali, Zaid Hameed Mahmood, Mohammad Rudiansyah, Forat H. Alsultany, Yasser Fakri Mustafa, Montather F. Ramadan, Aravindhan Surendar
Summary: This paper investigates the influence of alloying composition on the nanomechanical properties of metallic glasses (MGs) through molecular dynamics simulation. The results show that the yielding event is enhanced with increasing Cu content, but there exists an optimal composition for maximizing the hardening effect. In Cu-rich MGs, pile-ups and dominant shear bands are formed, while in Zr-rich MGs, a net-like shear arrangement is observed under the indented site. Furthermore, the rate of change in polyhedron types during the indenting process strongly depends on the alloying compositions.
METALS AND MATERIALS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Yicheng Wu, Bin Xu, Xuefeng Zhang, Pengfei Guan
Summary: Significant progress has been made in predicting the local structural instability of various disordered systems through supervised machine learning (ML) models. However, the generalization and interpretability of these models need to be addressed. By analyzing the weighting function of the ML prediction models and the radial distribution function (RDF) of the predicted system, a density-fluctuation model with good generalization ability is proposed based on static structure information. This model provides a more reliable prediction of structural instability for different systems.
Article
Materials Science, Ceramics
J. L. Ma, H. Y. Song, M. R. An, W. W. Li, R. Q. Han
Summary: Researchers found that adjusting the Cu composition can significantly improve the strength of dual-phase nanoglass while maintaining plasticity; The mechanical properties of DPNGs are related to the strength of BR and GR, as well as the GGI structure; An optimal matching relationship between GR and BR can be obtained for high-performance DPNG development.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Xiaodi Liu, Quanfeng He, Wenfei Lu, Ziqing Zhou, Jinsen Tian, Dandan Liang, Jiang Ma, Yong Yang, Jun Shen
Summary: Metallic glasses have a non-uniform structure and dynamics at the nanoscale, with static and dynamic heterogeneities being crucial for their deformation mechanism. Machine learning can be used to learn defects in MGs from atomic trajectories and identify which atoms behave like liquids under stress.
SCIENCE CHINA-MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yang Yu
Summary: In this study, the simulation of the physical vapor deposition process of Cu on amorphous silica substrate and the liquid quenching of Cu from 2000 K to 50 K were compared to analyze the formation of copper glasses. The copper glass obtained by PVD process exhibited higher densities and lower potential energies when compared to its melt-quenched counterpart.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Changjiu Chen, Rui Zhao, Bangjie Yin, Suresh Mavila Chathoth, Akihisa Inoue, Jan Peter Embs, Fan Zhang, Yezeng He, Xiong Li, Zheng Chen, Ping Zhang, Baolong Shen
Summary: The intrinsic heterogeneity of metallic glasses is hidden in long-range disordered structures. This study used state-of-the-art techniques to study the atomic relaxation dynamics, dynamic heterogeneity, diffusion coefficient and crystallization behavior in Pd40Ni40P20 metallic glass. Results showed that dynamic heterogeneity increases with decreasing temperature and a dynamic crossover occurs. Ultrafast scanning calorimetry combined with conventional calorimetry provided insights into the liquid thermal history and its effects on glass formation, transition and crystallization.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Physics, Fluids & Plasmas
Caroline Desgranges, Jerome Delhommelle
Summary: Entropy has attracted interest as a marker for phase transitions and a reaction coordinate. The study focuses on entropy behavior along the vapor-liquid phase coexistence line in ideal and metallic systems, showing differences in entropy between coexisting phases. Systems with many-body effects show a departure from ideality and a greater variation in vaporization entropy with temperature near the critical temperature.
Article
Chemistry, Physical
N. F. Shkodich, I. D. Kovalev, K. Kuskov, D. Yu Kovalev, Yu S. Vergunova, Yu B. Scheck, S. G. Vadchenko, O. Politano, F. Baras, A. S. Rogachev
Summary: A powder of equiatomic CoCrFeNiCu high entropy alloy was prepared by short-term high energy ball milling, showing grain size of fcc CoCrFeNiCu and exploring its thermal stability through various analyses. Phase evolution during annealing revealed the presence of transient phases and the formation of stable fcc phases with different Cu contents. The combination of HEBM and SPS consolidation was recommended for the fabrication of single-phase equiatomic CoCrFeNiCu HEA materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
A. Fourmont, A. S. Rogachev, S. Le Gallet, O. Politano, D. Yu. Kovalev, N. A. Kochetov, N. F. Shkodich, S. G. Vadchenko, F. Baras
Summary: This study focused on a family of high-entropy alloys composed of 3d-transitional metals, specifically investigating the X-CoCrFeNi HEAs produced through mechanical alloying. The thermal stability of the HEA phases was experimentally studied and compared with thermodynamic calculations, showing promising results for advanced material development.
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION
(2021)
Article
Chemistry, Physical
Laura Convert, Eric Bourillot, Manuel Francois, Nicolas Pocholle, Florence Baras, Olivier Politano, Sophie Costil
Summary: Laser surface texturing is a fast-growing technique that improves the surface conditions of materials. This study analyzes the effects of laser parameters on the processing of titanium surfaces and characterizes the textured surfaces using various experimental techniques. The study also demonstrates the cumulative effect of the number of laser pulses. The findings provide a better understanding of the materials' performance and operating behavior.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Chemical
A. S. Rogachev, A. Fourmont, D. Yu Kovalev, S. G. Vadchenko, N. A. Kochetov, N. F. Shkodich, F. Baras, O. Politano
Summary: The formation dynamics of medium-entropy alloy CoFeNi have been studied experimentally and theoretically. The synthesis process occurs in two stages: refinement of crystallites and accumulation of structural defects due to severe plastic deformation and friction, followed by recrystallization leading to the formation of multicomponent phase.
Article
Materials Science, Multidisciplinary
A. Rogachev, D. Kovalev, A. Fourmont, S. Vadchenko, N. Kochetov, N. Shkodich, F. Baras, O. Politano, D. Moskovskikh
Summary: The dynamics of medium- and high-entropy phase formation during high-energy ball milling were investigated for various alloys. The study revealed a specific structural transformation that converts nanocrystalline intermediate solid solutions into single-phase multicomponent alloys.
INTERNATIONAL JOURNAL OF SELF-PROPAGATING HIGH-TEMPERATURE SYNTHESIS
(2022)
Article
Materials Science, Multidisciplinary
Q. Bizot, O. Politano, V. Turlo, F. Baras
Summary: Our work provides a nanoscale description of solidification processes for polycrystalline Ni in additive manufacturing, focusing on the thermal effects associated with non-stationary conditions. Directional solidification and homogeneous nucleation are studied as a function of operating parameters. We show that a planar solid/liquid interface propagates at a constant speed in the presence of a temperature gradient, and a columnar-to-equiaxed transition can be captured by adding cooling to the melt pool.
Article
Physics, Applied
O. Politano, F. Baras
Summary: Thermocapillary convection was investigated in a nanoscale metallic system of pure Ni using molecular dynamics. The study focused on the influence of a heat flux on the liquid metal, which led to the development of counter-rotating convection cells due to the gradient of surface tension along the interface. Parameters such as Prandtl, Marangoni, and Peclet numbers were used to interpret the results and demonstrate the effects of laser power and system size on pool shape and flow characteristics.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Florence Baras, Olivier Politano, Yuwei Li, Vladyslav Turlo, Sergey Zharkov
Summary: Using molecular dynamics simulations, nanometric multilayers composed of immiscible silver (Ag) and nickel (Ni) metals were studied. The results showed that at high temperatures, there was enhanced mobility and partial dissolution of Ni within the amorphous Ag at the interface. The study also examined the grooving phenomenon at grain boundaries in polycrystalline layers.
Article
Physics, Fluids & Plasmas
F. Baras, Alejandro L. Garcia, M. Malek Mansour
Summary: The traditional stochastic modeling of reactive systems is limited to systems involving a single elementary reaction. A recent alternative stochastic modeling has been proposed to overcome this limitation, but it is incompatible with the traditional approach. This paper shows that results obtained through microscopic simulations unambiguously support the predictions of traditional stochastic modeling and invalidate the recently proposed alternative.
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)