Article
Materials Science, Multidisciplinary
Chen Lin, Kui Liu, Haihui Ruan, Biao Wang
Summary: Researchers developed a computational model to understand and modulate uranium dendritic formation, considering various complexities in the mechano-electrochemical process, and identified potential pathways to minimize failures caused by dendrite formation.
MATERIALS & DESIGN
(2022)
Article
Mathematics, Applied
Vladimir Ankudinov, Ilya Starodumov, Nikita P. Kryuchkov, Egor V. Yakovlev, Stanislav O. Yurchenko, Peter K. Galenko
Summary: The study introduces a phase-field crystal model that considers atomic flux relaxation and fluctuations, suitable for describing phase transformation systems with varying interface propagation speeds during melting and solidification. The model is used to analyze the evolution from metastable liquid to stable equilibrium in chemically pure systems below critical temperature, revealing insights into the formation of metastable periodic solutions and the influence of colored noise on atomic configurations.
MATHEMATICAL METHODS IN THE APPLIED SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Weixiong Li, Chunxu Chen, Guangzhong Xie, Yuanjie Su
Summary: The study on K0.5Na0.5NbO3 piezoelectric ceramics reveals that the piezoelectric anisotropy varies with temperature in different phases, paving the way for the optimization of piezoelectric properties in materials and devices.
Article
Materials Science, Multidisciplinary
Jia Sun, Min Qi, Jinhu Zhang, Xuexiong Li, Hao Wang, Yingjie Ma, Dongsheng Xu, Jiafeng Lei, Rui Yang
Summary: Phase field simulations and experiments were conducted to investigate the growth mechanism of alpha lamellae in Ti-6Al-4 V alloy. The results show that alpha lamellar side branches with feathery morphology can form under certain interfacial energy anisotropy and temperature conditions, and experiments validate the predicted temperature range for the formation of alpha lamellar side branches.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Feng Li, Taomei Zhang, Yiyou Wu, Chao Chen, Kechao Zhou
Summary: This study investigates the effects of processing parameters on the microstructure and mechanical properties of a laser powder bed fusion fabricated thermal conductive aluminum alloy 6063 (AA6063). The results reveal the mechanism of crack formation and its impact on material properties. Increasing the scanning speed suppresses crack density, while oriented cracks lead to anisotropy in mechanical properties.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Jian-kun Ren, Ming-yue Sun, Yun Chen, Bin Xu, Wei-feng Liu, Hai -yang Jiang, Yan-fei Cao, Dian-zhong Li
Summary: The semi-solid metal forming process can prevent the formation of unpopular dendritic microstructures. This study found that grain boundary formation and wetting play a pivotal role in the formation of non-dendritic structures.
MATERIALS & DESIGN
(2022)
Article
Engineering, Electrical & Electronic
Yuki Tashiro, Takao Shimizu, Takanori Mimura, Hiroshi Funakubo
Summary: The study of YO1.5-doped HfO2 films reveals that different doping levels affect the crystal structure, with high temperatures promoting phase transitions and electric-field-induced phase transitions showing coupled characteristics.
ACS APPLIED ELECTRONIC MATERIALS
(2021)
Article
Physics, Condensed Matter
Mounirou Karimou, C. M. Salgado, A. S. de Arruda
Summary: The effects of random single-ion anisotropy and random magnetic field on the phase diagram and thermodynamic properties of the spin-7/2 Blume-Capel model were investigated using the Curie-Weiss mean-field approximation. Phase diagrams were presented in the temperature versus single-ion anisotropy, temperature versus magnetic field, and temperature versus random parameters planes. The dependencies of magnetization on temperature and single-ion anisotropy were studied.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Geochemistry & Geophysics
Xi-Hao Gu, Xiao-Ming Tang, Yuan-Da Su, Sheng-Qing Li
Summary: In this study, the effect of anisotropy on the radiation and reception of acoustic waves in a borehole was analyzed and a proper analysis method was developed for single-well acoustic imaging in anisotropic formations. The results showed that the azimuth sensitivity of off-axis data could be used to eliminate the 180 degrees ambiguity in dipole acoustic imaging in anisotropic formations. Understanding the effects of anisotropy on borehole acoustic imaging can improve the accuracy of imaging results.
Article
Multidisciplinary Sciences
Jun-Su Kim, Gukcheon Kim, Jinwon Jung, Kuyoul Jung, Jaehun Cho, Woo-Yeong Kim, Chun-Yeol You
Summary: This study investigates the influence of boron concentration on the crystallinity and magnetic properties of MgO/CoFeB/MgO structures. The results reveal a clear causal relationship between the amount of boron and the crystallization, microstructure, and major magnetic properties of CoFeB. Delicate control of boron concentration is emphasized.
SCIENTIFIC REPORTS
(2022)
Article
Energy & Fuels
Marcos E. Arguello, Nicolas A. Labanda, Victor M. Calo, Monica Gumulya, Ranjeet Utikar, Jos Derksen
Summary: This paper presents a numerical study on the 3D formation of dendrites in a lithium metal battery due to electrodeposition. It demonstrates the dependency of dendrite morphology on charging conditions and discusses the morphological parameters compared to experimental data. The findings support the idea that dendrite formation is connected to the competition between lithium cation diffusion and electric migration.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Inorganic & Nuclear
Dong Shao, Prem Prakash Sahu, Wan-Jie Tang, Yang-Lu Zhang, Yue Zhou, Fang-Xue Xu, Xiao-Qin Wei, Zhengfang Tian, Saurabh Kumar Singh, Xin-Yi Wang
Summary: A molecular dysprosium(iii) complex was used as a building unit to construct lanthanide single-molecule magnets (SMMs). Two dinuclear dysprosium(iii) complexes were successfully isolated and studied for their magnetic properties and relaxation dynamics. Theoretical calculations were carried out to provide insight into the magnetic exchange interactions and relaxation behavior of these complexes.
DALTON TRANSACTIONS
(2022)
Article
Astronomy & Astrophysics
J. Manley, R. Stump, R. Petery, S. Singh
Summary: This study proposes using an optical fiber-based interferometer to search for scalar ultralight dark matter and extends the parameter space by implementing detector arrays or cryogenic cooling.
Article
Multidisciplinary Sciences
P. K. Galenko, A. Salhoumi
Summary: By utilizing the model of fast phase transitions and the previously reported Gibbs-Thomson-type equation, an equation for anisotropic interface motion was developed. The derived equation was confirmed to be valid for both slow and fast modes of interface propagation by comparing model predictions with molecular-dynamics simulation data on nickel crystal growth.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Arijit Roy, M. P. Gururajan
Summary: This paper investigates the morphologies observed in tetragonal systems using phase field simulations, showing that the strong anisotropy in interfacial free energy plays a significant role. The study identifies the necessary parameters and constraints for describing anisotropic interfacial free energy, providing insights into the formation of multiple-faceted morphologies consistent with the Wulff construction.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Polymer Science
Ping-Yuan Huang, Zhan-Sheng Guo, Jie-Min Feng
CHINESE JOURNAL OF POLYMER SCIENCE
(2020)
Article
Materials Science, Multidisciplinary
P. Y. Huang, C. Liu, Z. S. Guo, J. M. Feng
Summary: This study established an analytical model based on the energy balance principle to characterize the interfacial peeling strength of lithium-ion battery electrodes, considering factors such as SOC, energy release rate, tensile stiffness, and peeling angle. Experimental data validated the accuracy of the model, showing a strong correlation between interfacial peeling strength and factors such as SOC, energy release, and peeling angle. The model prediction demonstrated excellent agreement with experimental data, indicating its potential use for guiding and assessing electrode interfacial properties in industry.
EXPERIMENTAL MECHANICS
(2021)
Article
Energy & Fuels
Li Ting Gao, Zhan-Sheng Guo
Summary: The study shows that the electrode surface gradually becomes rough during the charging process, promoting the formation of disorderly dendrites. Simulation results indicate that dendrites are more likely to form on surfaces with higher roughness. Higher overpotential leads to uneven deposition of reduced lithium and promotes dendrite formation. Thicker SEI and lower conductivity can effectively slow down dendrite growth.
Article
Electrochemistry
Yang Wu, Zhan-Sheng Guo
Summary: This study focuses on the mechanical degradation of Li-ion battery porous electrodes during the charge/discharge cycle, and develops a new model taking shape polydispersity and different contact types into consideration. The influences of particle-particle contact, contact types, and shape polydispersity on the concentration profile and stresses were investigated numerically. Results show significant variations in Li-ion concentration and stress distribution in different contact types.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Pingyuan Huang, Zhansheng Guo
Summary: This study used IBFEM method to simulate the volume expansion, Li-ion distribution, and stress induced by diffusion in realistic particles in lithium batteries. The research showed that the shape and size of particles have a significant impact on Li-ion distribution and stress. By considering the comprehensive effect of particle shape and size, the mechanical integrity of the particles can be better guaranteed.
MECHANICS OF MATERIALS
(2021)
Article
Electrochemistry
Li Ting Gao, Pingyuan Huang, Jiemin Feng, Ruidie Zhu, Zhan-Sheng Guo
Summary: Studying the interaction between lithium dendrites and gas bubbles during electrochemical processes is crucial for reducing dead lithium and improving the efficiency of high-energy batteries. By designing a special observation device, modifying the phase-field model, and applying the cantilever beam theory, researchers were able to understand the effects of gas bubbles on the growth of lithium dendrites. Results from phase-field simulation and experiments provided insights into the behaviors of gas bubbles during dendrite growth and could help in choosing suitable structural designs to minimize bubbles and lithium dendrites.
Article
Energy & Fuels
Yang Wu, Zhan-Sheng Guo
Summary: The study introduces a model to simulate the effects of binders and direct contact between particles on the Li-ion concentration and stress distribution of active material particles in Li-ion battery electrodes. The simulations reveal that direct contact between particles hinders Li-ion insertion more strongly than binders, and the compressive stress in areas of direct contact between particles is greater than in areas covered by binders. This developed model could serve as a foundation for further research on the contact-diffusion-stress coupling behavior of porous electrode particles.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Mechanics
H. Tian, L. T. Gao, P. Y. Huang, Y. M. Li, Z. -S. Guo
Summary: The degradation of secondary particles caused by intergranular fracture is an important factor in the capacity fading of LiNixCoyMn1-x-yO2 (NCM) polycrystalline electrodes. In this study, a chemomechanical damage model was used to simulate fracture behavior under different fracture energies, interfacial strengths, and C-rates. The simulation results showed that the fracture energy and strength between primary particles play a significant role in intergranular fracture behavior. Additionally, the effects of high C-rates and small fracture energies on the fracture of secondary particles were investigated.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Electrochemistry
Li Ting Gao, Pingyuan Huang, Zhan-Sheng Guo
Summary: This study investigates the effects of pits on the surface of lithium metal on dendrite growth using a combination of continuum mechanics simulations and in situ experiments. The results show that larger pit size and curvature can reduce the deposition rate of lithium and dendrite morphology, while larger overpotential can promote dendrite growth. Uneven lithium-ion concentration gradient distribution affects the direction of dendrite growth.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Shengqi Ao, Zhansheng Guo, Yicheng Song, Daining Fang, Yinhua Bao
Summary: Direct ink writing (DIW) is a promising additive manufacturing technique for fabricating shape-customized lithium-ion batteries (LIBs) due to its simplicity, material compatibility, and shapeability. In this study, clog-free printable electrode inks for LIBs were developed using a practical and universal approach with multiple ball-milled processes. The inks showed great printability and rheological properties, and the size of electrode particles and secondary aggregates decreased, resulting in uniform particle distribution in the printed electrodes. The 3D printed electrodes demonstrated stable cycling stability and rate capability, comparable to conventional electrodes.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Li Ting Gao, Pingyuan Huang, Zhan-Sheng Guo
Summary: In this study, the effects of tuning the microstructure of a porous separator on the growth of lithium dendrites and the revival of dead lithium were investigated using a mechano-electrochemical phase-field model. By rationally designing the porous separator, the growth of lithium dendrites can be guided towards dense deposition. In addition, the revival of dead lithium was observed after it made contact with lithium metal.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Mechanics
Pingyuan Huang, Li Ting Gao, Zhan-Sheng Guo
Summary: In this study, a microstructurally resolved, fully coupled chemo-mechanical model was developed to investigate the structure-property relationship of electrodes. The results indicate that the microstructure of electrodes significantly influences the distribution of diffusion-induced stress, local electric potential, and electrical resistance. Additionally, the use of a relatively soft binder can mitigate the effects of particle interaction, and maintaining a simple convex shape for the active particles can reduce the likelihood of particle pulverization and particle-binder interface debonding.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Energy & Fuels
Yang Wu, Pingyuan Huang, Li Ting Gao, Zhan-Sheng Guo
Summary: This study developed an electrochemical-mechanical representative volume element model to investigate the contact behavior of porous electrodes. The results showed that stronger battery constraints and larger size differences enhanced the reduction in Li-ion concentration and contact stress in the contact area of multiple particles. In the contact between active particles and the current collector, a decrease in the elastic modulus of the current collector slightly increased the contact radius but significantly reduced the contact stress. Furthermore, rough current collectors had smaller contact areas and larger contact stress when in contact with active particles.
Article
Electrochemistry
Xianzhong Cai, Zhansheng Guo
Summary: This study demonstrates the importance of concentration-dependent material properties and anisotropy in particles in the formation of diffusion-induced stresses (DISs), which are a key factor in the capacity fading of lithium-ion batteries (LIBs).
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
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)
