Article
Materials Science, Ceramics
Fuhai Liu, Maozhong Yi, Liping Ran, Yicheng Ge, Zhe Zhou, Ke Peng
Summary: In this study, C/C-BN-SiC composite materials with various h-BN/SiC ratios were investigated for their kinetic characteristics and oxidation behavior in the temperature range of 600 to 1300 degrees Celsius. The optimal h-BN/SiC ratio demonstrated a balance between thermal stability and fluidity, providing high thermal stability, low oxygen permeability, and the ability to seal defects as an oxygen diffusion barrier.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Remy Pawlak, Ernst Meyer, Khalid N. Anindya, Toshiki Shimizu, Jung-Ching Liu, Takumi Sakamaki, Rui Shang, Alain Rochefort, Eiichi Nakamura
Summary: The substitution of heteroatoms and non-benzenoid carbons in nanographene structure allows for atomic engineering of electronic properties. This study demonstrates the bottom-up synthesis of graphene nanoribbons with embedded BN-doped rubicene components using on-surface chemistry. The incorporation of BN heteroatoms results in an increased electronic band gap, providing opportunities for designing semiconducting graphene nanoribbons with optoelectronic properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Guangyao Miao, Jingsi Qiao, Xiaochun Huang, Bing Liu, Weiliang Zhong, Weihua Wang, Wei Ji, Jiandong Guo
Summary: Trigonal tellurium with helical structure possesses inherent chirality, and defects at the edges induce a quasiperiodic modulation of electronic states, which can be tuned by the twist angle between Te nanoribbon and substrate. The growth mechanism of Te nanoribbons is further proposed based on morphology analyses and modeled calculations.
Article
Materials Science, Multidisciplinary
Lingling Song, Yan Zhang, Runlong Ye, Lu Liu, Canglong Wei, Han Zhao, Xiaohong Zheng
Summary: In this paper, a new spin control method called spin splitter is proposed. By embedding h-BN nanoribbon in ferromagnetic ZGNRs, the two spin channels are separated into two isolated branches. Based on density functional theory, it is found that h-BN nanoribbon acts as a perfect spin splitter. This finding is of great significance in spintronics.
Article
Chemistry, Multidisciplinary
Abhijit Biswas, Rui Xu, Gustavo A. Alvarez, Jin Zhang, Joyce Christiansen-Salameh, Anand B. Puthirath, Kory Burns, Jordan A. Hachtel, Tao Li, Sathvik Ajay Iyengar, Tia Gray, Chenxi Li, Xiang Zhang, Harikishan Kannan, Jacob Elkins, Tymofii S. Pieshkov, Robert Vajtai, A. Glen Birdwell, Mahesh R. Neupane, Elias J. Garratt, Tony G. Ivanov, Bradford B. Pate, Yuji Zhao, Hanyu Zhu, Zhiting Tian, Angel Rubio, Pulickel M. Ajayan
Summary: This study proposes a simple and scalable method to generate twisted-interface-dependent properties by directly depositing a two-dimensional nanocrystalline film on a three-dimensional substrate. Experimental results show that the nanocrystalline film exhibits nonlinear second-harmonic generation and ultra-low thermal conductivity, which can be attributed to the twisted domain edges.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Qi Wang, Ruiqiang Guo, Baoling Huang, Yue Chen
Summary: Understanding thermal transport in low-dimensional materials is crucial for the thermal management of nanoelectronics. Research has shown that the thermal conductivity of ultranarrow AGNRs unexpectedly increases as the width decreases, along with changes in lattice constants and phonon scattering channels. Similar trends were observed in ultranarrow armchair BN nanoribbons, providing guidelines for the thermal design of potential nanoelectronics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Ceramics
Xiaxiang Zhang, Jinren Yi, Xin Yang, Yuanqi Weng, Cunqian Fang, Qizhong Huang
Summary: Two types of novel modified C/C-SiC-ZrC composites were prepared with PyC/SiC and PyC/BN dual-layer interphases formed on fibers through chemical vapor infiltration. The PyC/SiC interface showed better enhancement in mechanical properties and lower ablation rates compared to the PyC/BN interface modified composites.
INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Vishal Thakur, Narender Kumar, B. Keshav Rao, Mohan L. Verma, Homendra D. Sahu, Swati Verma, Anil Kumar Choubey
Summary: This study investigates the structural and electronic properties of hybrid GR/h-BN 2D sheets doped with two/three/four atomic Graphene/h-BN/BN molecules, using the first principle density functional theory. It is found that weaker atomic bonds are present in hybrid sheets with vacancies, and there are partially ionic and covalent bonds between boron and nitrogen atoms. The energy band-gap of hybrid sheets gradually decreases with increasing vacancy numbers, and with the application of an electric field, the pristine insulating BN sheets are transformed into semiconductors.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Nanoscience & Nanotechnology
Cui-Cui Yang, Xu Duan, Li Li, Xue-Lian Zheng, Jiu Chen, Wei Quan Tian, Wei-Qi Li, Ling Yang
Summary: In this study, boron nitride (BN) chains are used to modify the electronic structure of carbon nanomaterials for applications in second-order nonlinear-optical (NLO) and integrated electronic devices. The balance between electronic kinetic stability and second-order NLO properties is achieved through structural manipulation. These hybridized carbon-based molecules show strong second-order NLO responses in the visible and near-infrared regions, making them potential NLO materials for biological nonlinear optics applications. The use of BN to tune the electronic structure of carbon nanomaterials paves the way for fabricating nanoelectronic and nano-NLO devices.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Domenico Corona, Francesco Buonocore, Massimo Celino, Olivia Pulci
Summary: In this study, the effect of halogens (Cl, Br) and chalcogens (O, S, Se) encapsulation on the interaction between B12N12 nanocages and Mg2 thorn cation was investigated using density functional theory. The aim was to predict the suitability of these boron nitride endofullerenes as anode materials for magnesium-ion batteries, which are considered as a cheap, sustainable, and safe alternative to lithium batteries. The formation energy, interaction energy, and cell voltage were calculated for each system to assess their potential as negative electrodes. Remarkable cell voltages were achieved with chalcogen atom encapsulation, with selenium-based anodes reaching a cell voltage of 3.50 V.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Zi-bo Niu, Fu Chen, Peng Xiao, Zhuan Li, Lang Pang, Yang Li
Summary: The addition of h-BN in C/C composites significantly improves oxidation resistance and reduces wear rate. Compared to traditional materials, C/C-BN-SiC composites exhibit better lubricating properties and friction characteristics.
INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
(2022)
Article
Chemistry, Physical
Yu-Gyeong Lee, Dong Yun Shin, Chang Won Yoon, Dong-Hee Lim
Summary: This study aims to enhance the dehydrogenation efficiency of liquid organic hydrogen carrier (LOHC) materials by investigating the dehydrogenation and hydrogenation mechanisms through hetero atom substitution and applying high-efficiency catalysts. The results suggest that BN has the potential to improve the capability of LOHCs.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Lei Zhong, Lingjun Guo, Yunyu Li, Chuanyun Wang
Summary: To reduce cost and preparation time, uneven-density C/C composites are designed and prepared using thermal gradient CVI process, followed by local modification of ZrC-SiC composite ceramics to enhance anti-ablation performance. Ablation tests demonstrate that the microstructure of ZrO2 grains can be influenced by adjusting ablation temperature and ZrO2 grains' melting point. Optimum performance is achieved with approximately 20 wt% SiC content in the ZrC-SiC composite ceramics and improves the uneven C/C composites prepared. Additionally, the dense C/C matrix prevents liquid ZrO2-SiO2 phase runoff and allows for protection of carbon fibers and the dense C/C matrix beneath.
MATERIALS CHARACTERIZATION
(2023)
Article
Chemistry, Physical
Shahdokht Sohrabi Sani, Marzieh Karami
Summary: This study investigates the electronic and magnetic properties of hydrogenated armchair/zigzag SiB nanoribbons with different widths using density functional theory. The nanoribbons exhibit metallic behavior and magnetic ordering properties, with the method introduced having the potential to be extended to other nanoribbons.
Article
Materials Science, Multidisciplinary
Qinchuan He, Hejun Li, Qing Tan, Jinhua Lu, Yiqun Wang
Summary: The study focused on the effects of preform density on the microstructure and ablation behavior of CLVD-C/C-ZrC-SiC composites. Results showed that composites prepared from preforms with a density of 0.91 g/cm(3) exhibited dense microstructure and proper ceramic content, leading to excellent ablation resistance attributed to the formation of a uniform and continuous protective layer of ZrO2-SiO2.
Article
Materials Science, Multidisciplinary
Fanchao Meng, Shuying Chen, Wenyan Zhang, Pengfei Ou, Jing Zhang, Cheng Chen, Jun Song
Summary: Hydrogenation can transform 2D nanosheets into 3D nanoarchitectures. This study demonstrated self-folding of 2D graphene into 3D graphene Miura origami through hydrogenation, and investigated its Poisson's ratio under external strain.
MECHANICS OF MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Jianxing Mao, Dianyin Hu, Jun Song, Fanchao Meng, Rongqiao Wang
Summary: This study investigates the interaction between interstitial Cr and Fe in the slip-coherent twin boundary (CTB) of Ni using molecular dynamics simulations. Two types of interactions, absorption and transmission, are observed, with a significant dependence on the type and fraction of solute. A new interpretation of the mechanism for solute affected slip-CTB interaction is proposed, and a continuum model is established to effectively account for the solute effect.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Yiqing Chen, Fanchao Meng, Xiaohan Bie, Pengfei Ou, Jun Song
Summary: This study investigated the deformation behaviors of 3D graphene honeycomb structures under compression through simulations and modeling. The stress-strain responses were found to be influenced by various factors, with critical deformation events identified and continuum models developed for prediction. The research provides critical insights and predictive tools for optimizing and designing 3D graphene honeycombs in small-scale applications.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Shuying Chen, Weidong Li, Fanchao Meng, Yang Tong, Hua Zhang, Ko-Kai Tseng, Jien-Wei Yeh, Yang Ren, Fei Xu, Zhenggang Wu, Peter K. Liaw
Summary: The study investigates the flow serration in the HfNbTaTiZr alloy at different temperatures and strain rates, successfully modeling the transition of the onset strain behavior with a theoretical framework. The model's success in predicting the onset strain as a function of temperature and strain rate represents the possibility of constructing a process window for the alloy theoretically.
SCRIPTA MATERIALIA
(2021)
Article
Nanoscience & Nanotechnology
Shuhuan Hu, Wei Huang, Fanchao Meng, Raymond H. W. Lam, Denvid Lau
Summary: The interfacial bonding integrity between different materials is crucial for maintaining the functionality of physical systems at various scales. This study employs multiple interface characterization methods to investigate the interfacial reinforcement mechanism of adding carbon nanotubes (CNTs) in a matrix material. The results provide insights into developing polymer/nanoparticle composites with reinforced interfacial bonding integrity for sustainable and reliable applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Pengfei Ou, Xiao Zhou, Xiao-Yan Li, Yiqing Chen, Cheng Chen, Fanchao Meng, Jun Song
Summary: An ab initio density functional theory study was conducted to investigate the potential of single-walled black phosphorus nanotubes (BPNTs) for sensing toxic gas molecules. The results showed that BPNTs exhibited similar adsorption energy to these molecules, but a stronger interaction with NO2. The electronic properties of BPNTs were significantly altered by the adsorption of NO2, resulting in a metallic system. The curvature of BPNTs also influenced the adsorption of NO2. Therefore, BPNTs could be promising building blocks for high-performance gas sensors in detecting NO2.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Pengfei Ou, Guoqiang Lan, Yiqing Chen, Xiao-Yan Li, Xiao Zhou, Cheng Chen, Fanchao Meng, Jun Song
Summary: The nature of the contact between monolayer blue phosphorus and transition metal electrodes was investigated using density functional theory calculations. The results showed different types of Schottky contacts for different metals, with the Fermi level pinned at the metal-blueP interfaces due to interface dipole formation and the production of gap states dominated by P p-orbitals. The addition of metal substrates also significantly altered the chemical properties of the adsorbed monolayer blueP, enhancing the binding strength of hydrogen and making it comparable to Pt catalysts. These findings provide theoretical guidance for the design of electronic devices based on blueP and the development of novel catalysts.
APPLIED SURFACE SCIENCE
(2022)
Review
Chemistry, Multidisciplinary
Raiven I. Balderas, Cristian Ciobanu, Ryan M. Richards
Summary: Material design and synthesis have had significant impacts on the scientific community by uncovering the true potential of materials through enhanced properties and applications. Metal oxide (111) facets, with their unique surface arrangement, have shown enriched chemical properties and have found applications in catalysis, sorbents, batteries, etc.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Physics, Applied
Michael R. Walden, Cristian V. Ciobanu, Geoff L. Brennecka
Summary: This study validates the use of metrics of localized electronic states in predicting the trends in ferroic and dielectric properties of BiFeO3 and BiCrO3 under epitaxial strain using density-functional theory. The results suggest that localized electronic metrics can accurately predict the multiferroic characteristics of these systems, providing specific strain ranges.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Applied
Aditya Deshpande, Christian Ratsch, Cristian Ciobanu, Suneel Kodambaka
Summary: As high-entropy alloying provides new synthesis routes for functional materials, this study demonstrates computationally that stable high-entropy disulfide (HES) alloys can be achieved at low temperatures for potential applications. By analyzing various factors, such as electronegativities, valence electron concentrations, and atomic radii, the stability and structure of HES alloys can be predicted. Furthermore, replacing one of the cations can still yield stable alloys with some localized defects.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Guangyun Ji, Zhukun Zhou, Fanchao Meng, Xiao Yang, Ruixin Sheng, Jingbo Qiao, Peter K. Liaw, Mo Li, Liang Jiang, Shuying Chen, Yang Tong
Summary: Solid solution strengthening is the major mechanism for high strength in single-phase body-centered cubic refractory high-entropy alloys (RHEAS). Local lattice distortion (LLD) is considered as one of the core effects of HEAs and is believed to play a deterministic role in solid solution strengthening for RHEAS. However, this study shows that modulus mismatch dominates solid solution strengthening, even in severely distorted Zr-containing RHEAS. Additionally, an unexpected finding is that increasing Zr content accelerates grain growth, contrary to the sluggish diffusion effect proposed for HEAs.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Coatings & Films
Sri Ranga Jai Likith, Cristian V. Ciobanu
Summary: In this study, a new type of vdW layered monochalcogenide material was reported, and its synthesis stability and thermodynamic stability under laboratory conditions were evaluated. The results show that these materials have good stability and can be used in the preparation of nanoelectronic devices.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Metallurgy & Metallurgical Engineering
Shangzhou Zhang, Yuankang Wang, Bing Zhou, Fanchao Meng, Hua Zhang, Shujun Li, Qingmiao Hu, Li Zhou
Summary: A three-dimensional nonlinear transient thermo-mechanically coupled finite element model was established to investigate the variation in temperature and stress fields during electron beam melting of rhombic dodecahedron Ti-6Al-4V alloy. The influence of processing parameters on temperature and residual stress evolutions was predicted and verified. The results show that interlayer cooling time has little effect on temperature and stress evolutions, indicating its minimization for reducing manufacturing time. The study also highlights the importance of interlayer cooling for obtaining low residual stress in the rhombic dodecahedron structure.
ACTA METALLURGICA SINICA-ENGLISH LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Zonglin Chi, Shuai Ren, Jingbo Qiao, Jinglong Qu, Chengbin Yang, Zhuanye Xie, Wei Chen, Hua Zhang, Liang Jiang, Shuying Chen, Fanchao Meng
Summary: This study investigates the failure behaviors of powder metallurgy (P/M) Ni-based superalloys using isothermal hot compression experiments and finite element analysis (FEA). The study constructs processing maps with failure domains based on predicted failure thresholds and demonstrates the strain-controlled failure mechanism. An optimized processing window for hot deformation is formulated to ensure good hot workability and avoid flow instability and failure.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Nanoscience & Nanotechnology
Gheorghe Stan, Cristian V. Ciobanu, Sean W. King
Summary: Atomic force microscopy (AFM) is a widely used tool for surface characterization, capable of quantitatively determining the depth and mechanical properties of thin films. It offers nondestructive and robust techniques for probing layer thickness, subsurface features, and elastic properties in various fields such as semiconductor electronics, additive manufacturing, and biomaterials.
ACS APPLIED MATERIALS & INTERFACES
(2022)