Article
Multidisciplinary Sciences
Shuang Wu, Yaoye Hong, Yao Zhao, Jie Yin, Yong Zhu
Summary: In this study, a caterpillar-inspired crawling robot with multiple crawling modes is developed using a patterned soft heater consisting of silver nanowire networks in a liquid crystal elastomer (LCE)- based thermal bimorph actuator. The robot achieves bidirectional locomotion through the friction competition between the front and rear end with the ground, enabled by the patterned and distributed heaters and programmable heating. The behavior of the thermal bimorph is studied to optimize the local curvature of the robot under thermal stimuli. The robot's bidirectional actuation modes and crawling speeds are investigated, and its capability of passing through obstacles with limited spacing is demonstrated.
Article
Nanoscience & Nanotechnology
Biao Ma, Chengtao Xu, Lishan Cui, Chao Zhao, Hong Liu
Summary: This study presents a fully soft actuator with sensing, actuation, and control capabilities, achieved by utilizing the mechanosensing and electrothermal properties of liquid metal to drive thermally responsive liquid crystal elastomer. The design of LM circuits enables biomimetic autonomous actuation in response to mechanical stimuli, and the stretchability of LM allows for the creation of complex actuators.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Wei Liao, Zhongqiang Yang
Summary: Integrating sensing and actuating functions into coaxial fibers can simplify device design, enable miniaturization of soft robots, and allow interaction with the environment. The LCE-LM coaxial fibers demonstrate large reversible contraction and reliable durability, enabling their use in a soft three-arm Delta robot for object identification, sorting tasks, and motion monitoring.
ADVANCED MATERIALS TECHNOLOGIES
(2022)
Article
Chemistry, Multidisciplinary
Zhongcheng Liu, Hari Krishna Bisoyi, Yinliang Huang, Meng Wang, Hong Yang, Quan Li
Summary: By chemically introducing a multi-stimuli-responsive chromophore into a liquid crystal elastomer, researchers have developed a soft actuator system with shape-morphing, color-changing, and self-healing capabilities. The actuator displays reversible behavior and excellent self-healing and recycling characteristics, paving the way for further development of multifunctional biomimetic soft robotic devices.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Multidisciplinary Sciences
Yao Zhao, Yinding Chi, Yaoye Hong, Yanbin Li, Shu Yang, Jie Yin
Summary: This study presents twisted soft robots with embodied physical intelligence for adaptive, intelligent autonomous locomotion in various unstructured environments. These robots can harvest energy from the environment and navigate obstacles without human intervention.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Jiachen Zhang, Yubing Guo, Wenqi Hu, Ren Hao Soon, Zoey S. Davidson, Metin Sitti
Summary: The integration of magnetic microparticles into liquid crystal elastomers allows for the combination of advantages from both materials, enabling reconfigurable and self-adaptable miniature machines that can autonomously alter their locomotion mode, sense and twine around supports, and be remotely controllable.
ADVANCED MATERIALS
(2021)
Article
Materials Science, Composites
Zixu Zhang, Weizhong Yuan
Summary: Biomimetic soft actuators that mimic the body structure of animals to deform upon stimulation have gained significant attention. However, creating soft actuators that can generate electricity, emit light, and produce sound like animals is still a challenging task. In this study, researchers prepared a triboelectric-generating soft actuator with a hollow bilayer structure that combines a triboelectric nanogenerator with a liquid crystal elastomer. The actuator was capable of self-sensing and converting electrical signals into light and sound, making it a potential framework for developing intelligent soft actuators with more stimulus responses.
COMPOSITES SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Limeng Zhao, Hongmiao Tian, Haoran Liu, Weitian Zhang, Fabo Zhao, Xiaowen Song, Jinyou Shao
Summary: Artificial muscles are important for robotic applications. While rigid muscles have strong load-bearing capacity, their deformation is small, while soft muscles can deform extensively but have weak load-bearing capacity. Additionally, artificial muscles are usually controlled in an open loop without deformation-related feedback. Inspired by the coordination of muscles, bones, and nerves in human arms, a soft-rigid hybrid smart artificial muscle (SRH-SAM) is proposed. This SRH-SAM utilizes liquid crystal elastomer (LCE) for reversible deformation and helical metal wire for high bearing capacity and electric heating. It opens new possibilities for designing smart artificial muscles and promoting the development of muscle-based devices.
Article
Chemistry, Multidisciplinary
Raja Annapooranan, Sunil Suresh Jeyakumar, Robert J. Chambers, Rong Long, Shengqiang Cai
Summary: This work explores the fabrication of pressure sensitive adhesives (PSAs) using liquid crystal elastomers (LCEs) known for their excellent dissipation properties. The adhesive properties of the PSAs are evaluated and found to show significant rate and temperature dependence. The unique properties of LCE, such as soft elasticity and non-linear viscoelasticity, contribute to the high-rate dependent adhesion. The study demonstrates the potential of LCE as a new category of adhesives with special properties for novel engineering applications.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yang Wang, Qingbao Guan, Dong Lei, Rasoul Esmaeely Neisiany, Yue Guo, Shijia Gu, Zhengwei You
Summary: The article introduces the technology of three-dimensional motion of soft robots at the liquid-air interface. By studying the mechanism of the liquid-solid-air three-phase contact line, high degrees of freedom motion has been successfully achieved in this environment. This technology can be remotely driven by light and has potential applications.
Article
Chemistry, Multidisciplinary
Yang Wang, Qingbao Guan, Dong Lei, Rasoul Esmaeely Neisiany, Yue Guo, Shijia Gu, Zhengwei You
Summary: Three-dimensional locomotion of soft robotics at the liquid-air interface is a challenging and important field. This study proposes a mechanism based on a three-phase contact line and develops a fully soft robotics using photoresponsive liquid crystal elastomer/carbon nanotubes composites, enabling various three-dimensional movements at the liquid-air interface. The mechanics of the larvobot are analyzed, and stress distribution is calculated to validate the proposed mechanism. The controllable locomotion of the soft robotics inside closed tubes is demonstrated, suggesting potential applications in drug delivery and intelligent transportation.
Article
Chemistry, Multidisciplinary
Mason Zadan, Dinesh K. Patel, Andrew P. Sabelhaus, Jiahe Liao, Anthony Wertz, Lining Yao, Carmel Majidi
Summary: Liquid crystal elastomers (LCEs) are combined with soft, stretchable thermoelectrics to create electrically controlled actuators, active cooling, and thermal-to-electrical energy conversion. This innovative combination allows for closed-loop control, walking towards a heat source, and autonomous deflection in soft systems, increasing energy recuperation efficiency.
ADVANCED MATERIALS
(2022)
Article
Engineering, Mechanical
Hang Yang, Chenghai Li, Jingda Tang
Summary: Ionogels are stretchable ionic conductors with unique advantages. To overcome the issues of solvent exchange, researchers have developed a strategy to coat thin elastomers on ionogels. The elastomer coating effectively prevents leakage and moisture absorption, while maintaining transparency, stretchability, and conductivity. This coating strategy can be applied to various ionogels and elastomers, making it suitable for soft robots and stretchable devices.
EXTREME MECHANICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Joao Sgotti Veiga, Manuel Reis Carneiro, Rafael Molter, Michael Vinciguerra, Lining Yao, Carmel Majidi, Mahmoud Tavakoli
Summary: This article presents a method for the rapid fabrication of 3D-printed Liquid Crystal Elastomer (LCE) actuators electrically stimulated via a printed joule heater composed of a Liquid Metal (LM)-filled elastomer composite. By optimizing printing parameters and improving the photo-polymerization setup, the authors demonstrated a printed actuator with lower power consumption and faster curing time, thereby moving closer to mass customization of fully digitally-printed robotic and wearable devices.
ADVANCED MATERIALS TECHNOLOGIES
(2023)
Article
Materials Science, Multidisciplinary
Si-Chun Zhao, Cong-Long Yuan, Yi-Fei Wang, Pei-Zhi Sun, Bing-Hui Liu, Hong-Long Hu, Dong Shen, Zhi-Gang Zheng
Summary: The microfluidic device developed in this study is capable of real-time monitoring and feedback of flow dynamics using optically anisotropic liquid crystals. It provides a feasible strategy for flow monitoring and other dynamic behaviors of fluids.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Computer Science, Interdisciplinary Applications
Ying Song, Shaofan Li, Yunbo Li
Summary: In this work, a peridynamics approach is used to develop an inhomogeneous sea ice model and simulate crack propagation in a thermo-mechanical field of ice sheet. The proposed model not only provides an efficient tool to simulate the complex deformation pattern in ice failure process, but also reveals the mechanical mechanism of fracture in ice.
ENGINEERING WITH COMPUTERS
(2023)
Article
Mathematics, Interdisciplinary Applications
Dana Bishara, Shaofan Li
Summary: In this study, a machine learning-assisted multiscale method is proposed to efficiently eliminate the effects of loading rate and mesh size, leading to improved accuracy in homogenization results while maintaining consistency at the atomic level.
COMPUTATIONAL MECHANICS
(2023)
Article
Engineering, Multidisciplinary
Qi Zhang, Nhon Nguyen-Thanh, Weidong Li, A-Man Zhang, Shaofan Li, Kun Zhou
Summary: A coupling approach of the isogeometric-meshfree method and the peridynamic method is developed for static and dynamic crack propagation. The approach allows for flexible modeling of cracks while maintaining exact geometry representation. By using the balanced force principle, the isogeometric-meshfree nodes are directly coupled with peridynamic points, effectively eliminating surface effects and enforcing boundary conditions. The coupling approach achieves adaptive coupling with the same convergence rate as the isogeometric-meshfree method and is extended to crack problems with contact loading.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Mechanics
Renwei Liu, Yanzhuo Xue, Shaofan Li
Summary: In this study, a novel three-dimensional micro-potential-based peridynamics model is developed for simulating deformation and fracture of solid materials. The model considers bond deformation with a square measure and constructs a 3D nonlocal strain tensor that includes nonlocal shear strain and nonlocal volumetric strain. The micro-potential energy generated by particle deformation follows the Xu-Needleman potential function, leading to the establishment of a micro-potential-based peridynamics constitutive model. The model's bond failure criterion based on energy release rate is derived and the numerical implementation of the model is provided. Mode I, II, and III cracks are used to verify the model's performance in simulating deformation, fracture, and nonlocal strain, crack nucleation, and propagation characteristics.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Mechanics
Dana Bishara, Shaofan Li
Summary: In this paper, a multiscale cohesive zone model is developed to simulate crack growth in polycrystalline solids by elaborating the second-order Cauchy-Born rule. The model discretizes a two-dimensional domain with bulk elements and finite width cohesive zone interphase, allowing crack propagation through both grain boundaries and grains. The correlation between micro and macroscale material properties is specified using the CB rule, and extensive numerical studies are conducted to investigate various factors and compare with other methods. The model shows the ability to predict both brittle and ductile fractures and maintains consistency in constitutive relations.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Computer Science, Interdisciplinary Applications
Renwei Liu, Yanzhuo Xue, Shaofan Li
Summary: In this study, a general approach is presented to incorporate the rate form finite elastoplasticity theory into the state-based peridynamics framework. The developed state-based peridynamics model includes isotropic hardening behaviors in mechanical response and is validated through convergence studies against finite element method. Additionally, a meshfree particle contact force model is incorporated to simulate impact problems. This work provides a systematic procedure to incorporate general inelastic constitutive models into the state-based peridynamics and establishes a foundation for further development of hyper-elastoplastic peridynamics material models.
ENGINEERING WITH COMPUTERS
(2023)
Article
Acoustics
L. Ma, C. S. Cai, L. H. Wu, S. F. Li
Summary: The measurement of tensile forces in suspenders is crucial for safety inspection and monitoring in large structural engineering projects. The frequency-based method is commonly used, but affected by factors such as additional damping and boundary conditions. This study derives the equation of damped motion for a suspender-damper system, develops a numerical solution method based on finite difference scheme, and proposes a frequency-based multiple parameter identification method. The research demonstrates that the position and damping coefficient of the damper significantly affect the frequency and mode of the suspender-damper system, and discusses the influencing mechanism. Numerical examples show that the proposed algorithm can accurately identify multiple system parameters of the suspender, with a maximum error of 1%. The study also discusses the influence of frequency errors.
JOURNAL OF SOUND AND VIBRATION
(2023)
Article
Engineering, Environmental
Qi Zheng, Chengyao Liang, Jinyang Jiang, Shaofan Li
Summary: In this study, the carbonation dynamics of alite hydrates were explored using electron microscopy. It was found that calcite is the dominant phase of carbonate crystals in the alite system throughout the carbonation process. The shape evolution of calcite crystals, from spindle carbonates to rhombohedrons, was observed, along with intermediate states such as polyhedral particles and layered rhomboids. The growth rate of calcite particles was determined to be approximately 0.2 μm/day, which may be influenced by the relative concentration of calcium ions and CO2 source. Atomic force microscopy was used to uncover the relationship between the microstructure and mechanical properties of calcite. Additionally, the morphology development of calcite crystals during carbonation was explained by the variation in surface energy of different facets. This work provides a unique approach to study carbonation kinetics and sheds light on underlying carbonation mechanisms at the nanoscale.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Mathematics, Interdisciplinary Applications
Bing Xue, A-Man Zhang, Yu-Xiang Peng, Qi Zhang, Shaofan Li
Summary: A meshfree orthotropic laminated shell model based on the reproducing kernel particle method (RKPM) and the Mindlin-Reissner shell theory is proposed for dealing with finite deformation of composite shell structures, suitable for arbitrary geometry in engineering. The model is validated through static and dynamic benchmarks, demonstrating its accuracy and convergence in solving nonlinear responses of composite structures.
COMPUTATIONAL MECHANICS
(2023)
Article
Engineering, Multidisciplinary
Caglar Tamur, Shaofan Li
Summary: We have developed a bond-based peridynamics model that can accurately capture the fracture of polymer networks under finite deformation. Through numerical examples, we have demonstrated that this model is robust, efficient, and able to simulate crack growth in polymeric materials with good accuracy. Compared to existing continuum models, our approach is theoretically simple, rigorous, and computationally fast, making it a convenient simulation tool for modeling polymer failure processes.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Engineering, Multidisciplinary
Nhon Nguyen-Thanh, Qi Zhang, Weidong Li, Mao See Wu, Shaofan Li, Kun Zhou
Summary: In this work, a novel approach based on the higher-order nonlocal operator is proposed for the phase-field modeling of ductile fracture in elasto-plastic materials. The method introduces a total energy function consisting of elastic, plastic, and fracture terms. Plasticity is coupled with fracture through a degradation function applied to the tensile part of elastic strain energy. The proposed higher-order nonlocal operator method provides advantages over the original method by not requiring direct computation of kernel function or moment matrix derivatives, improving computational efficiency and simplifying implementation. The accuracy and effectiveness of the proposed method are demonstrated through various numerical examples, detecting complex patterns of ductile fracture such as crack propagation and plastic localization.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Computer Science, Interdisciplinary Applications
Quan Gu, Zhe Lin, Lei Wang, Zhijian Qiu, Surong Huang, Shaofan Li
Summary: Saturated soil-pore fluid interaction under earthquake shaking can cause extensive damages to critical infrastructure systems. Accurate modeling of this interaction is important for liquefaction analysis. The authors propose a novel solution strategy for modeling soil-pore fluid interaction, based on a hybrid Peridynamics (HPD) method. The method is validated and shown to be effective for solving the soil-pore fluid equations and applicable to a broad range of geotechnical earthquake engineering problems associated with liquefaction.
COMPUTERS AND GEOTECHNICS
(2023)
Article
Materials Science, Multidisciplinary
Xuan Hu, Shaofan Li
Summary: In this work, a cohesive Peierls-Rice-Beltz nonlocal continuum theory is developed and applied to model mesoscale dislocation motions and shear cracks in crystal solids. The main novelties of this work are the development of a bond-based peridynamics model and the ability to simulate different types of fractures. The proposed method is shown to be effective in modeling inelastic fracture in nonlocal cohesive media.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Engineering, Marine
Ying Song, Luwen Zhang, Shaofan Li, Yunbo Li
Summary: Building an accurate ice constitutive model to predict ice loads during ship-ice collision is challenging due to the complex mesoscopic and macroscopic characteristics of ice. In this study, we combine a conventional plasticity model with state-based peridynamics and consider the effects of temperature distribution, strain rate, and pressure sensitivity. The proposed model successfully predicts material failure of different types of ice and is validated through benchmark tests.
JOURNAL OF MARINE SCIENCE AND APPLICATION
(2023)
Article
Mathematics, Interdisciplinary Applications
Weidong Li, Nguyen-Thanh Nhon, Qi Zhang, Hejun Du, Shaofan Li, Kun Zhou
Summary: A multigrid coupling approach of the extended isogeometric-meshfree method and bond-based peridynamics is developed for static and dynamic fracture problems. The approach divides the problem domain into two subdomains and connects them with interface meshes to capture fracture patterns.
COMPUTATIONAL MECHANICS
(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)
