Article
Materials Science, Multidisciplinary
Yidi Shen, Kolan Madhav Reddy, Jun Li, Mingwei Chen, Qi An
Summary: We investigated the deformation mechanisms in superhard boron carbide (B4C) using a combination of molecular dynamics simulations and transmission electron microscopy experiments. Interestingly, we observed an anomalous quasi-plastic deformation in B4C under ideal shear deformation along the (111)[112] slip system. This behavior can be attributed to the formation and propagation of slip bands, which are stabilized by newly formed bonding during deformation. On the other hand, the dislocation-like mechanism mediated amorphization was observed in B4C under shear deformation along other slip systems.
Article
Materials Science, Multidisciplinary
X. Yuan, D. Sopu, J. Eckert
Summary: The local stress state in metallic glasses can be modulated without affecting their structure, leading to enhanced ductility and strain hardening during loading. The stress heterogeneity in metallic glasses results in shear band multiplication, ultimately enhancing their macroscopic ductility. Additionally, residual compressive stress significantly increases the strength of the glass and contributes to observed strain hardening.
Article
Multidisciplinary Sciences
Kashif Hussain, Imran Muhammad, Wei Wu, Yu Qie, Tariq Mahmood, Qiang Sun
Summary: Metal atoms can regulate porosity in synthesis and porous structures can be obtained by removing metal atoms. The newly discovered 3D-B6C6 exhibits metallic properties and excellent ductility.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Materials Science, Ceramics
Amartya Bhattacharjee, Ryan C. Hurley, Lori Graham-Brady
Summary: The paper presents a numerical model to study the transition of brittle materials from a cracked solid to a granular medium under impact loading. The model provides insight into the process of crack coalescence and the initial conditions for subsequent granular flow.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Wei Zhang
Summary: Boron carbide-silicon carbide ceramic is a high-performance tribological structural material with in situ formed relief structure, which improves its tribological properties and shows promising potential for various applications.
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2022)
Article
Mechanics
Amith Adoor Cheenady, Amnaya Awasthi, Ghatu Subhash
Summary: The response of monocrystalline boron carbide to dynamic triaxial tension has been examined using molecular dynamics simulations along different crystal orientations. The study reveals significant anisotropy in the stress-strain response, with different behaviors observed when loading parallel or perpendicular to the three-atom chain. Factors such as stress reduction and fracture initiation also show distinct differences between the two orientations, which can be attributed to the deformation and breaking of specific bonds.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2023)
Article
Materials Science, Ceramics
Liang Zhao, Wangjie Hu, Qiang Zhang, Junjie Zhang, Jianguo Zhang, Tao Sun
Summary: The machinability of hard brittle polycrystalline ceramic is closely related to its internal microstructures and deformation behavior. The study reveals the mechanisms governing the brittle-to-ductile transition behavior of polycrystalline 3C-SiC in diamond cutting, including dislocation slip, amorphization-dominated ductile deformation, and grain boundaries-mediated brittle fracture. The competitive co-existence of various deformation modes determines the brittle-to-ductile transition behavior in grooving of polycrystalline 3C-SiC.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Wen Shi, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong, Tianqi Deng, Huili Ma, Jinyang Xi
Summary: Hybrid organic-inorganic perovskites have attracted significant research interest due to their potential for heat-electricity interconversion. However, the complex interplay between macroscopic properties, nonintuitive transport processes, and basic chemical structures is still not fully understood. Using multiscale first-principles calculations, this study provides a comprehensive understanding of atomic and charge dynamics in hybrid perovskites. It is revealed that the ultralow room-temperature thermal conductivity and strong anharmonicity are crucial for their decent thermoelectric figure of merit. The study also identifies the role of electrostatic interactions and hydrogen bonding in influencing the coupling motions and charge transport in these materials.
Article
Chemistry, Physical
Cheng Zhao, Jiahui Yu, Xuyong Chen, Qiaoyun Wu, Wei Zhou, Mathieu Bauchy
Summary: This study investigates the kinetic mechanism of hydrated aluminosilicate gels during precipitation using reactive molecular dynamics simulations. The results show that the condensation activation energy decreases with the increase of the Al/Ca molar ratio, indicating that the concentration of Al polytopes has a significant effect on the kinetics of gelation reaction. Additionally, it is demonstrated that 5-fold Al atoms primarily form at high Al/Ca molar ratios during accelerated aging.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Kang Xia, Haifei Zhan, Jianli Shao, Jiaqiu Wang, Zhuoqun Zheng, Xinjie Zhang, Zhiyong Li
Summary: Titanium carbides have intriguing mechanical properties and potential applications in various fields. A recent study shows that Ti8C5 can improve the impact strength of composites as coatings and strengthen composites as an interlayer material by forming strong bonding between different matrices. The study also investigates the impact resistance and strengthening mechanism of Ti8C5 through molecular dynamics simulations.
Article
Materials Science, Multidisciplinary
P. Lopez, M. Aboy, I Santos, L. A. Marques, M. Ullan, L. Pelaz
Summary: Through atomistic modeling and analysis of displacement damage and dopant interactions, we have studied the acceptor removal process of p-type Si detectors under neutron irradiation and provided physical insight into its microscopic origin. Our results show that the fast decay of effective dopant concentration at low irradiation fluences is caused by B deactivation due to Si self-interstitials. We also found that the intriguing increase of the acceptor removal parameter with the initial dopant concentration is due to the limited number of mobile Si self-interstitials surviving annihilation and clustering processes.
Article
Chemistry, Medicinal
Leonid Komissarov, Robert Ruger, Matti Hellstrom, Toon Verstraelen
Summary: ParAMS is a versatile Python package aimed at making parametrization workflows in computational chemistry and physics more accessible, transparent, and reproducible. It simplifies parameter optimization for potential energy surface models and allows for easy combination of various functionalities due to its modular structure. Two case studies demonstrate the strengths of ParAMS in optimizing parameters for different models.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Heesoo Park, Adri C. T. van Duin, Alexey Y. Koposov
Summary: The development of conversion-alloying materials is crucial for addressing the need for practical anodes in rechargeable batteries. However, the complexity of chemical transformations and the limitation of amorphization hinder the research progress. In this study, a computational methodology using amorphous substoichiometric silicon nitride as a model system is proposed to understand the structure and reaction mechanism of these materials, and the resulting models are verified by comparing calculated and experimentally obtained pair distribution functions.
CHEMISTRY OF MATERIALS
(2023)
Article
Materials Science, Ceramics
Yin Liu, Yuncan Pan, Deqiang Yin, Shufeng Song, Liyang Lin, Xueli Qi, Mingxia Zhang, Jianyao Yao
Summary: This paper proposes a strategy for generating the microstructure of a-BN and validates its effectiveness through characterization analysis. The high-density a-BN has discretely distributed micro-voids, and increasing annealing temperature or initial density can increase the Young's modulus and fracture strength.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Alexandre Megret, Veronique Vitry, Fabienne Delaunois
Summary: Cobalt and tungsten have been identified as critical raw materials by the European Commission since 2008. Recycling cemented carbide tools can help alleviate their criticality. However, recycled tungsten carbide powder from the Coldstream process has poor sinterability at traditional sintering temperatures. By adding boron-doped cobalt powder during ball milling, the sinterability of the powders is greatly improved, allowing for a 100 degrees C reduction in sintering temperature. The boron-doped parts exhibit superior mechanical properties compared to boron-free samples at lower sintering temperatures.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)