Article
Materials Science, Composites
Hanying Zou, Yanhui Feng, Xiaolong Tang, Xinxin Zhang, Lin Qiu
Summary: The excellent properties of carbon nanotubes allow for high thermal and electrical conductivity, but the weak coupling between them leads to performance below expectations. This study introduces polypyrrole (PPy) to improve both electrical and thermal conductivity of carbon nanotube-based materials, providing new design ideas for advanced electronic devices.
COMPOSITES SCIENCE AND TECHNOLOGY
(2024)
Article
Mechanics
Jingjing Feng, Huajian Yu, Yanjie Li, Wei Zhang
Summary: This study investigates the nonlinear oscillation behavior and detection sensitivity of mass sensors based on carbon nanotubes. By introducing geometric nonlinearities and size effects, a dynamic model is established, and nonlinear response equations and frequency shift equations are obtained. Molecular dynamics simulations are used to verify the nonlinear oscillation behavior of the sensors.
COMPOSITE STRUCTURES
(2023)
Article
Chemistry, Multidisciplinary
Lu Qiu, Feng Ding
Summary: Revealing the true picture of the carbon nanotube growth front at the catalyst surface is crucial for understanding the mechanism of controlled CNT growth. Through simulation experiments, it has been found that a clean CNT-catalyst interface dominates the growth kinetics during real CNT experimental growth, indicating the feasibility of controlling CNT growth by tuning the CNT-catalyst interface.
Article
Chemistry, Multidisciplinary
Fan Wu, Yushun Zhao, Yifan Zhao, Yue Zhao, Chao Sui, Xiaodong He, Chao Wang, Huifeng Tan
Summary: Fiber-based fabrics have great potential in impact protection, and a novel nanostructure using SWCNTs to weave 2D films has been proposed. Through MD simulation, it was found that SWFs exhibit significant anisotropy in mechanical properties, with the best performance when loaded along the CNT axis. The SWF demonstrated high strength and energy absorption, attributed to the intrinsic strength and flexibility of CNTs.
Article
Thermodynamics
Li Pei, Feng Daili, Feng Yanhui, Liu Xiaofang, Xiong Mengya, Zhang Xinxin, Liu Jinhui
Summary: In this paper, a non-contact method based on Raman spectroscopy was used to measure the thermal conductivity of individual single-walled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs) while considering the effect of laser-induced heating. The local temperatures along the longitudinal direction of the carbon nanotubes were determined by Raman shift and a one-dimensional heat conduction model, and the thermal conductivity was obtained. The results showed that the thermal conductivity of the carbon nanotubes decreased with increasing temperature, and molecular dynamics simulation revealed the size effect on thermal conductivity.
JOURNAL OF THERMAL SCIENCE
(2022)
Article
Thermodynamics
Tingting Miao, Zhengyang Liu, Dongsheng Chen, Meng An, Weigang Ma
Summary: This study proposes a capillary wick material based on carbon nanotube arrays, which can regulate its heat transfer performance by controlling the water filling ratio. Molecular dynamics simulation results show that the thermal conductivity of water-filled carbon nanotubes is reduced, which is beneficial for start-up operation. In addition, empty carbon nanotubes have high thermal conductivity and can reduce the temperature of the endothermic surface.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Polymer Science
Feng Tang, Seok-Ju Kim, Tae-Gyeong Eom, Minyoung Seo, Young-Gi Song, Jin-Hyeok Park, Young Gyu Jeong
Summary: The impacts of polyketone-grafted multiwalled carbon nanotube (CNT-g-PK) on the thermal, mechanical, electrical, and electromagnetic interference (EMI) shielding performance of polyketone (PK) composites are reported. PK/CNT-g-PK composites with varying CNT amounts were fabricated through reactive melt-compounding and exhibited enhanced properties.
EUROPEAN POLYMER JOURNAL
(2023)
Article
Engineering, Multidisciplinary
Sumit Sharma, S. K. Tiwari, Sagar Shakya
Summary: This study utilized molecular dynamics to investigate the effects of functionalized carbon nanotubes on the mechanical properties of metallic glass, revealing that an increase in CNT volume fraction leads to higher Young's modulus and thermal conductivity, yet functionalized SWCNT reduces the thermal conductivity of the composites.
DEFENCE TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Leysan Kh Galiakhmetova, Elena A. Korznikova, Aleksey A. Kudreyko, Sergey Dmitriev
Summary: Aligned carbon nanotube bundles exhibit negative lateral thermal expansion under lateral loading and heating conditions. The coefficient of thermal expansion is practically constant up to 1500 K and does not depend on biaxial lateral compression. This anomalous behavior is explained by the elliptization of the CNT cross section and bending of the CNT walls by thermal fluctuations.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2022)
Article
Thermodynamics
Alessandro Casto, Francesco Maria Bellussi, Michele Diego, Natalia Del Fatti, Francesco Banfi, Paolo Maioli, Matteo Fasano
Summary: This study investigates the heat and mass transfer properties of Carbon Nanotubes (CNTs) and their relationship with the surface properties of CNTs and the interface thermal exchange between CNTs and solvent. Molecular dynamics simulations are used to analyze the entrance and exit of water molecules in CNTs and the thermal boundary resistance between CNTs and water. The results provide insights for the design of CNT-based devices in nanothermal and nanobiological environments.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Physical
Ziwei Xu, Feng Ding
Summary: This study demonstrates that zigzag or near-zigzag SWCNTs are highly sensitive to the size of the docked catalyst particle, while armchair or near-armchair SWCNTs are less sensitive. A small change in catalyst particle size can lead to a variation in SWCNT chirality for zigzag tubes, but not for armchair tubes. This research provides quantitative guidance for SWCNT cloning and deepens understanding of SWCNT growth mechanisms.
Article
Chemistry, Physical
Byeonghwa Goh, Keon Jung Kim, Chae-Lin Park, Eun Sung Kim, Shi Hyeong Kim, Joonmyung Choi
Summary: This study focuses on the in-plane heat transfer behavior of a coiled multi-walled carbon nanotube (MWCNT) yarn, investigating the significant change in thermal conductivity under mechanical strain and using molecular dynamics simulations to confirm the key factor in heat transfer paths during mechanical loading. The results are crucial for understanding the thermal properties of MWCNT yarn applications such as twistron energy harvesters.
Article
Chemistry, Physical
Jianian Hu, Zhengyuan Liu, Yongyuan You, Haotian Zhang, Xiang Chen, Yi Sun, Jian Zhang, Guoqiang Luo
Summary: This study used ex-situ transmission electron microscopy observations and molecular dynamics simulation methods to investigate the process of forming carbon nanotube forests catalyzed by Fe nanoparticles. The results reveal the rooting path of C in Fe and its motion evolution mechanism. It is found that C reacts with Fe to form Fe3C, and C enters from Fe (110) crystal plane, which transforms Fe (110) crystal plane into Fe3C (013) crystal plane. C then precipitates and grows into carbon nanotubes from Fe3C, creating the parallel relationship between the growth direction of carbon nanotubes and Fe3C (013) crystal plane. Molecular dynamics simulation also confirms the correctness of the experimental results by showing consistent motion paths of C.
COLLOID AND INTERFACE SCIENCE COMMUNICATIONS
(2023)
Article
Acoustics
P. Belardinelli, S. Lenci, F. Alijani
Summary: Through molecular dynamics simulations, this study explores the possibility of internal resonances in single-walled carbon nanotubes. The resonant condition is controlled by manipulating the symmetry in the boundary condition and increasing the energy exchange with a coupled thermal bath. The critical temperature threshold for initiating modal interaction is found to be dependent on the nanotube's chirality. By applying the proper orthogonal decomposition algorithm, the study demonstrates how thermal fluctuations influence the vibrational behavior of the nanotube, leading to both flexural-flexural and flexural-longitudinal resonances.
JOURNAL OF SOUND AND VIBRATION
(2024)
Article
Chemistry, Physical
Yu Cai, Huitao Yu, Can Chen, Yiyu Feng, Mengmeng Qin, Wei Feng
Summary: Vertically aligned carbon nanotube (VACNT) arrays have superior vertical thermal conductivity but suffer from weak interaction between adjacent carbon nanotubes (CNT) during polymer infiltration. This study introduces a novel three-dimensional CNT (3DCNT) network structure, where VACNT is crosslinked by secondary CNT, to provide in-plane phonon paths and maintain structural stability. Results show that the 3DCNT20/P composite has significantly higher vertical and horizontal thermal conductivity compared to the IVACNT/P composite.
Article
Chemistry, Multidisciplinary
By Linge Li, Haifeng Tu, Jian Wang, Mingchao Wang, Wanfei Li, Xiang Li, Fangmin Ye, Qinghua Guan, Fengyi Zhu, Yupeng Zhang, Yuzhen Hu, Cheng Yan, Hongzhen Lin, Meinan Liu
Summary: By designing a carbon bridged metal-organic framework (MOF@CC), the dissociation kinetics of Li+-solvents is catalyzed and stimulated, leading to rapid conversion kinetics of sulfur species in lithium-sulfur batteries. The bridged MOF@CC provides a special transport channel for accelerating Li+ transport and the C-N bridge enhances electron exchange, promoting catalytic efficiency and inhibiting polysulfide aggregation. The modified separators lead to high reversible capability, capacity retention, and high-rate performance of Li/S batteries. These results demonstrate the efficiency of catalyzing desolvation for fast Li+ transport kinetics and polysulfide conversion.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Analytical
Lin-bo Tang, Pei-yao Li, Tao Peng, Han-Xin Wei, Zhenyu Wang, Hai-yan Wang, Cheng Yan, Jing Mao, Kehua Dai, Xian-wen Wu, He-zhang Chen, Li-Mo Gao, Xia-hui Zhang, Jun-chao Zheng
Summary: This article presents a simple synthetic method to prepare tin sulfide (SnS)/carbon hybrid materials. Reduced graphene oxide (rGO) was wrapped on the surface of SnS, and SnS nanospheres were in-situ coated with pyrolytic carbon, forming a hierarchical carbon network structure. This structure enhances the electronic conductivity of SnS@C@rGO hybrid and improves its performance. The double carbon coating strategy improves the structural stability and battery performance of SnS anode materials and can be applied to modify other anode materials for sodium-and lithium-ion batteries.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Civil
Jianchao Zou, Zhenkun Lei, Ruixiang Bai, Da Liu, Hui Liu, Xiaodi Huang, Cheng Yan
Summary: This study experimentally and numerically investigated the damage evolution and failure mechanisms of asymmetric composite laminates under low-velocity impact (LVI) and compression after impact (CAI) loading conditions. The damage state, size, and delamination damage induced by LVI under different impact energies were analyzed using ultrasonic phased array C-scan technique. Full-field displacement and strain evolution in the asymmetric composite laminates during the CAI tests were monitored using a three-dimensional digital image correlation (3D-DIC) technique. A three-dimensional damage model considering the interaction among interlaminar delamination damage, intralaminar matrix damage, and intralaminar fiber damage was proposed, and an interface-based cohesive behavior embedded framework in ABAQUS/Explicit was used to capture the interlaminar damage. The complex damage and failure mechanisms of the asymmetric laminates in the LVI and CAI processes were simulated, and the relationships among different impact energies, impact damage modes, delamination morphologies, and compression damage propagation and failure modes were discussed.
THIN-WALLED STRUCTURES
(2023)
Article
Chemistry, Physical
Ifra Marriam, Mike Tebyetekerwa, Hao Chen, Hiran Chathuranga, Nunzio Motta, Jose A. Alarco, Zhen-Jiang He, Jun-Chao Zheng, Aijun Du, Cheng Yan
Summary: Researchers successfully synthesized few-layer two-dimensional molybdenum disulfide (MoS2) nanosheets, which, when combined with silicon (Si), formed a MoS2@Si heterostructure. This composite anode showed improved electrochemical performance, reducing the volume expansion of Si and achieving exceptional rate and cycling performance, with a capacity retention of 60%.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Lin-bo Tang, Pei-yao Li, Ru-de Cui, Tao Peng, Han-Xin Wei, Zhen-yu Wang, Hai-yan Wang, Cheng Yan, Jing Mao, Ke-hua Dai, He-zhang Chen, Xia-hui Zhang, Jun-chao Zheng
Summary: This study proposes a strategy of adjusting crystal orientation to improve sodium-ion transport at the edge of interlayers in 2D-layered materials. By controlling the alignment of interlayer diffusion channels, the fast transport of Na+ at the edge of interlayers is promoted. This work demonstrates the promise of structural design in 2D-layered anode materials for fast-charging alkaline-ion batteries.
Article
Chemistry, Multidisciplinary
Ming Wang, Peng Fei Fang, Ying Chen, Xin Yang Leng, Yong Yan, Shao Bin Yang, Ping Xu, Cheng Yan
Summary: To address the poor conductivity and relatively low capacity of spinel-type lithium titanate (LTO) lithium-ion batteries, an LTO/reduced graphene oxide (rGO)/SnO2 composite is synthesized via in situ electrostatic self-assembly and hydrothermal reduction process. Density functional theory (DFT) simulations show that the introduction of rGO and SnO2 into LTO improves overall conductivity, enhances structural stability, and increases Li-ion diffusion speed.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Engineering, Environmental
Ying-de Huang, Han-Xin Wei, Pei-Yao Li, Lin-Bo Tang, Yu-Hong Luo, Xin-Ming Fan, Cheng Yan, Jing Mao, Ke-Hua Dai, He-Zhang Chen, Xia-hui Zhang, Jun-chao Zheng
Summary: This study demonstrates that the capacity fading of single-crystal Ni-rich layered cathodes at high voltage is caused by surface structure degradation. The introduction of rare earth element Sc leads to a nanoscale reconstruction layer, which alleviates kinetic barriers for lithium ions and improves the reversibility of phase transition. The Sc-doped cathodes exhibit a superb capacity retention rate and minimal capacity loss per cycle. This study provides new insights for the research of Ni-rich layered cathode materials with high energy density.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Ming Wang, Yue He, Wei Hong, Shi Yi Zhang, Chan Xu Yang, Ding Shen, Xiao Liang Wang, Cheng Yan
Summary: In this study, LTO nanoparticles were embedded in a conductive rGO network using a hydrothermal reduction method. The LTO/rGO composite exhibited enhanced conductivity, stability, and electrochemical performance. The addition of rGO enriched the structure and increased the specific surface area of LTO, preventing agglomeration and improving the overall performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Qingchao Fang, Hanqing Yin, Xin Mao, Yun Han, Cheng Yan, Anthony P. O'Mullane, Aijun Du
Summary: In this study, the potential of InBi as a catalyst for nitrate reduction to ammonia (NRA) was systematically studied using density functional theory calculations. The results show that InBi exhibits high activity for NRA through an O-end pathway, with the free energy evolution of all intermediates being downhill in the most favorable elementary steps. The activation of nitrate is attributed to the strong orbital hybridization between oxygen and indium atoms, resulting in enhanced charge transfer and NO3- adsorption. Moreover, the competitive hydrogen evolution reaction (HER) is effectively suppressed due to the weak adsorption of proton. This study not only confirms the great electrocatalytic potential of InBi as a novel catalyst for NRA but also suggests a new approach for the design of practical NRA electrocatalysts.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Lei -Lei Hou, Jin-Hua Li, Chang -Chang Cui, Xiao-Hong Li, Rui-Zhou Zhang, Hong -Ling Cui
Summary: First-principles calculations were used to investigate the quantum capacitance, electronic, and photocatalytic properties of Sc2CO2 monolayer under biaxial strain. The results showed that Sc2CO2 could withstand a maximum stress of 14.895 N/M. Semiconductor-metal transition occurred in Sc2CO2 with -10% strain due to the blue shift of orbitals. The monolayer Sc2CO2 under biaxial strain from -6% to 2% exhibited spontaneous water splitting reaction in an appropriate pH range.
Article
Thermodynamics
Feng Liu, Yuan Zhu, Ruoyu Wu, Rui Zou, Shengbing Zhou, Huiming Ning, Ning Hu, Cheng Yan
Summary: This study explored the interfacial thermal energy transport ability of graphene/hexagonal boron nitride heterostructure with different symmetric tilt grain boundaries at the interface using molecular dynamics simulations. The effects of tilt angle and interface atomic connection type on the interfacial thermal conductance were considered. The results showed that the symmetric tilt grain boundaries reduced the interfacial thermal conductance of the heterostructure by decreasing the overlap of in-plane phonon density of states of atoms near the interface. It was also observed that Model II had superior interfacial thermal energy transport ability compared to Model I, with little influence of symmetric tilt grain boundaries on the interfacial thermal conductance at large tilt angles.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Materials Science, Multidisciplinary
Heshan Bai, Ruixiang Bai, Tianyu Zhao, Zhenkun Lei, Qian Li, Cheng Yan, Xiang Hong, Chen Liu
Summary: Vitrimer composites with bond-exchange reactions exhibit advantages in repair and recyclability. This study investigates the interfacial fracture properties of vitrimer carbon fiber composites with different epoxy/anhydride ratios. Experimental and numerical methods are used to analyze the composites' fracture behavior and develop a numerical simulation method to evaluate the interlaminar properties of composites.
MATERIALS & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Yu-hong Luo, Qing-lin Pan, Han-xin Wei, Ying-de Huang, Lin-bo Tang, Zhen-yu Wang, Cheng Yan, Jing Mao, Ke-hua Dai, Qing Wu, Xia-hui Zhang, Jun-chao Zheng
Summary: This study proposes a new strategy of hydrothermal ion exchange to effectively regulate Li/Ni mixing and enhance the structural stability and electrochemical performance of LiNixCoyMn1-x-yO2 (NCM) layered oxides.
Article
Physics, Multidisciplinary
Feng Liu, Yuan Zhu, Ruoyu Wu, Lidan Zhang, Rui Zou, Shengbing Zhou, Huiming Ning, Ning Hu, Cheng Yan
Summary: Molecular dynamics simulations were used to investigate the interfacial mechanical properties of periodic wrinkled graphene (GR) with a polyethylene (PE) matrix. The study considered the influence of amplitude (H), wavelength (lambda), and vacancy defect on the interfacial mechanical properties of periodic wrinkled GR, and analyzed the potential mechanisms. The results showed that periodic wrinkled GR exhibited superior interfacial mechanical properties compared to flat GR, especially when H/l = 0.51, resulting in a 29.3% increase in interfacial strength. The radial distribution function (RDF) analysis indicated that stronger interfacial mechanical properties were associated with a greater number of PE molecular chains attached to GR when separated from the PE matrix. Additionally, the study found that vacancy defects in periodic wrinkled GR did not always degrade interfacial mechanical properties. When the vacancy defect content was 20%, the interfacial mechanical properties were improved due to reduced interfacial distance and increased interface roughness.
Article
Chemistry, Multidisciplinary
Han-xin Wei, Yu-ming Liu, Yu-hong Luo, Ying-de Huang, Lin-bo Tang, Zhen-yu Wang, Cheng Yan, Jing Mao, Ke-hua Dai, Qing Wu, Xia-hui Zhang, Jun-chao Zheng
Summary: This study proposes a solid acid modification strategy and investigates its underlying mechanism. The spinel phase suppresses the irreversible loss of lattice oxygen by decreasing the O 2p non-bonding energy level and enriching electrons. The modified material shows reduced irreversible lattice oxygen release and improved electrochemical performance.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)