Article
Materials Science, Multidisciplinary
Dongshuai Wang, Yuchen Dong, Liming Liu, Meili Zhu, Hongyang Wang, Chunbai Liu
Summary: The microstructure and properties of aluminum-steel dissimilar metal riveting-welding joints obtained by pulse laser and laser-arc hybrid welding methods were investigated. The study found differences in the maximum tensile shear load and microstructure of joints produced by different welding methods.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Metallurgy & Metallurgical Engineering
K. Marumoto, H. Tamata, A. Fujinaga, T. Takahashi, H. Yamamoto, J. Choi, M. Yamamoto
Summary: In this study, the bead shape control and root penetration of fillet welding using hot-wire gas metal arc (GMA) laser hybrid welding technology were investigated. The results showed that hot-wire feeding prevented the occurrence of weld defects and obtained a sound bead shape. Additionally, the combination of hot-wire GMA and laser hybrid welding achieved sufficient root penetration at high welding speeds without defects.
WELDING IN THE WORLD
(2023)
Article
Metallurgy & Metallurgical Engineering
Jim Hansen, Dennis D. Harwig
Summary: Aluminum gas metal arc welding (GMAW) uses inert shielding gas to minimize weld defects. For aluminum shipbuilding, the use of helium-argon mixtures or pure helium shielding gas is recommended, but helium is costly. The rotating electrode pulsed GMAW process can improve argon shielding fusion characteristics and reduce helium usage.
Article
Chemistry, Physical
Mariane Chludzinski, Rafael Eugenio dos Santos, Marta Ortega-Iguna, Cristina Churiaque, Manuel Porrua-Lara, Jose Maria Sanchez-Amaya
Summary: This paper investigates the effect of using a Nd: YAG pulsed laser as a first pass in multi-pass welding, to reduce dependence on low-alloy steel. The research shows that the laser as a root welding generates a smaller heat-affected zone compared to the gas metal arc welding condition. Furthermore, the laser + gas metal arc welding achieves similar strength results as gas metal arc welding, although with slightly lower impact values.
Article
Optics
Yazhou Jia, Tao Wen, Ning Huang, Junlin Zhang, Jun Xiao, Shujun Chen, Wenhao Huang
Summary: Using 2219 aluminum alloy as the base metal, a high frequency and low power pulsed laser MIG hybrid welding system was established to analyze and compare the effects of the high-frequency and low-power pulsed laser on the arc shape, metal transfer behavior, and weld formation in the hybrid welding process. The addition of laser irradiation reduced the welding current and improved the stability of the welding process, resulting in uniformly formed weld seams and reduced pore defects.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Optics
Kangda Hao, Zhiyuan Gao, Junwei Huang, Lianyong Xu, Youqing Liu, Yongdian Han, Lei Zhao, Wenjin Ren
Summary: This study investigated the weld formation, microstructure, and mechanical properties of Q235 steel during laser welding and laser-arc hybrid welding, with and without beam oscillation. It was found that beam oscillation increased the width of the heat affected zone in laser welding, while decreasing it in laser-arc hybrid welding. The microstructural changes indicated an increase in side-plate ferrite and a reduction in blocky ferrite and proeutectoid ferrite due to beam oscillation. Additionally, beam oscillation improved the elongation rate of the welds, while decreasing their micro-hardness. The relation between microstructure and mechanical properties was established based on the stirring effect of the oscillated laser beam within the molten pool and solidification theories.
OPTICS AND LASER TECHNOLOGY
(2023)
Article
Physics, Applied
Xiaoyan Gui, Xiangdong Gao, Yanxi Zhang, Jiakai Wu
Summary: The thermo-structural weak coupling model was used to simulate the laser-arc hybrid T-joint welding process. The combination of Gauss surface heat source and Rotary-Gauss body heat source was adopted to simulate the arc and laser heat source. Experimental results showed that the combined heat source could better simulate the laser-arc hybrid welding process. The effects of laser power, arc power, and welding speed on the weld quality were analyzed by orthogonal experiments, and the optimal parameters for laser-arc hybrid welding were identified.
MODERN PHYSICS LETTERS B
(2022)
Article
Materials Science, Multidisciplinary
Xiyang Liu, Yanbing Guo, Wang Zhang, Dongsheng Wu, Ruisheng Huang, Miaosen Yang, Binfeng Lu
Summary: This study used a nickel-based filler metal to fabricate a surfacing layer on a low-carbon steel substrate by a hybrid welding process with a rotating laser and arc. The surfacing layer's weld formation was studied using optical microscopic observation (OM). The microstructure of the layers was studied by using the scanning electron microscope (SEM), energy dispersive spectrum (EDS) and X-ray diffraction (XRD). The arc, metal transfer, molten pool flow behaviors, and U-I characteristics during hybrid laser arc welding (HLAW) were analyzed. The results show that a rotating laser improves the weld formation of gas metal arc welding (GMAW), and the behavior of the rotating laser-induced arc hybrid surfacing is of great significance for improving surfacing forming.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Chao Chen, Guorui Sun, Wenbo Du, Yue Li, Chenglei Fan, Huijing Zhang
Summary: This study achieved the same heat input by designing different combinations of welding parameters and analyzed the formation, microstructure, and mechanical properties of the weld bead. The results showed that under the same heat input, the welding current and voltage had a significant impact on the weld bead, affecting its penetration, width, spreadability, and hardness.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Yanqiu Li, Zhi Cheng, Sihua Liu, Chunhuan Chen, Ruiming Ren, Jing Wen
Summary: In this paper, interrupted pulsed arc welding (IPAW) was used to join TC4 and 304SS dissimilar metals, successfully preventing the formation of brittle Ti-Fe intermetallic compounds. By precisely regulating the arc pulsed time, a joint without the TiFe2 phase was created, and a Ti-rich reaction layer was formed, resulting in a high shear strength.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Morteza Taheri, Amirreza Kazemi, P. Gurusamy, Arash Rasoulpouraghdam, V Mohanavel, M. Ravichandran, Moslem Paidar
Summary: The study found that the hybrid laser-arc welding method provides more heat input compared to laser beam welding, which helps expel pores and provides conditions for nonhomogeneous nucleation.
Article
Automation & Control Systems
Insa Henze, Peer Woizeschke
Summary: The presence of metal vapor affects the stability of arc in arc and hybrid welding. The composition of the metal vapor and the substrate material composition play a key role due to different ionization energies of the material elements. A special setup is used to investigate the influence of metal vapor on the behavior of a vertically oriented arc generated by a separate laser-induced vapor generation welding process. Experimental results show that the arc voltage increases under the presence of metal vapor, leading to a decrease in arc stability.
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2023)
Article
Engineering, Mechanical
Sipei Zhao, Xiaojun Qiu, Ian Burnett, Malcolm Rigby, Anthony Lele
Summary: This study investigates the sound generation in Gas Metal Arc Welding (GMAW) and proposes a lumped-parameter model to predict the sound signals. The research finds that the sound generation is related to the energy release during the arc re-ignition process.
MECHANICAL SYSTEMS AND SIGNAL PROCESSING
(2021)
Article
Engineering, Manufacturing
Runsheng Li, Guilan Wang, Xushan Zhao, Fusheng Dai, Cheng Huang, Mingbo Zhang, Xi Chen, Hao Song, Haiou Zhang
Summary: The study investigates the influence of path strategy on residual stress and distortion in laser-CMT hybrid additive manufacturing, and validates a model with experiments. Results show that different path strategies lead to varying degrees of residual stress and distortion, with the SRM path strategy resulting in the smallest substrate distortion.
ADDITIVE MANUFACTURING
(2021)
Article
Materials Science, Multidisciplinary
Kuluthupalayam Maruthavanan Eazhil, Ranganathan Sudhakaran, Elumalai Perumal Venkatesan, Abdul Aabid, Muneer Baig
Summary: Arc welding technologies have been extensively used in the manufacturing of various structures due to their benefits including increased joint efficiency, air and water tightness, no thickness restriction, decreased fabrication time and cost, etc. Gas metal arc welding (GMAW) is a commonly used welding technology in industries due to its inherent benefits including deeper penetration and smooth bead. Angular distortion caused by local heating and cooling during multi-pass welding process is a major flaw affecting the weld's properties. This study developed a neural network model to predict angular distortion and achieved a prediction accuracy of over 95% using the Levenberg-Marquardt method.
Article
Automation & Control Systems
Junnan Qiao, ChuanSong Wu
Summary: The combination of controlled pulse welding current and ultrasonic vibration enhances the keyholing/penetrating capability of plasma arc. The mathematical model explains the increase in heat flux, pressure, and gas shear stress of the plasma arc after ultrasonic vibration is applied, validating the model through experimental measurements.
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2022)
Article
Automation & Control Systems
Chunliang Yang, ChuanSong Wu
Summary: A model was developed to study the acoustic plasticity and ultrasonic induced friction reduction (UiFR) effect in ultrasonic vibration enhanced friction stir welding (UVeFSW) of dissimilar Al/Mg alloys. Experimental results showed that the ultrasonic sound pressure and energy were stronger at the aluminum alloy side, and the distribution of acoustic energy exhibited a pattern in the nugget zone. The UiFR effect resulted in a deformed butterfly shape of the friction coefficient at the tool-workpiece interface, reduced heat generation and viscous dissipation, and a less deformed butterfly shape of the heat flux distribution. The calculated results demonstrated that ultrasonic vibration enhanced material flow and promoted the mixing and distribution of dissimilar materials.
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2022)
Article
Metallurgy & Metallurgical Engineering
Maoju Tan, ChuanSong Wu, Hao Su
Summary: Friction stir welding (FSW) and ultrasonic vibration-assisted FSW (UVaFSW) experiments were conducted on AA2024 aluminum alloy and AZ31B magnesium alloy plates to investigate the effects of ultrasonic vibration on the microstructures and mechanical properties of dissimilar joints. The results showed that ultrasonic vibration enhanced the mechanical interlocking degree and reduced the thickness of intermetallic compounds in the weld nugget zone (WNZ), leading to an improved joint tensile strength. The acoustic softening effect of ultrasonic vibration played a more important role than its thermal effect. This research lays a foundation for process optimization and joint quality control in the welding of dissimilar AA2024 and AZ31B alloys, which have great application prospects in aerospace industries.
WELDING IN THE WORLD
(2023)
Article
Chemistry, Physical
Maoju Tan, ChuanSong Wu, Lei Shi
Summary: The hybrid structures of AA2024 aluminum alloy and AZ31B magnesium alloy have great potential in the aerospace industry due to their lightweight and high specific strength. However, achieving high-quality welding between these dissimilar alloys is a key challenge. In this study, friction stir welding (FSW) tests were conducted on AA2024 aluminum alloy and AZ31B magnesium alloy plates. The intermetallic compounds (IMCs) formed at the bonding interface were analyzed using various techniques. It was found that the IMCs in the dissimilar AA2024/AZ31B FSW weld had a double-layer structure and larger thickness.
Article
Materials Science, Multidisciplinary
Qi Wang, Guochao Gu, Chuanbao Jia, Kan Li, Chuansong Wu
Summary: Keyhole plasma arc welding (PAW) is used to join super duplex stainless steel (SDSS) and achieves full-penetration joints of medium-thickness plates in a single pass. However, the key-holing processes in PAW result in different thermal cycles and microstructures, with substantial differences in the content of austenite and the presence of oxide inclusions. The microstructure in the heat-affected zone (HAZ) is complex, with ferrite and diverse forms of austenite, including grain boundary austenite, intragrain austenite, and Widmansta euro tten austenites. Corrosion resistance is significantly affected by the presence of secondary austenite and chromium nitride in the HAZ.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Ming Zhai, ChuanSong Wu, Lei Shi, GaoQiang Chen, QingYu Shi
Summary: Understanding the effect of ultrasonic vibration on process variables is of great significance for optimizing the ultrasonic vibration enhanced friction stir lap welding (UVeFSLW) process of dissimilar Mg/Al alloys. In this study, the dislocation strain energy in both grain interior and grain boundary is taken into consideration to improve the formula for determining threshold thermal stress, and the modified constitutive equation is used to develop a model for the Mg/Al UVeFSLW process. The quantitative analysis reveals that ultrasonic vibration reduces the flow stress, decreases interfacial heat generation and viscous dissipation heat generation, resulting in lower interface temperature, intensified material flow, and larger material intermixed region in Mg/Al UVeFSLW.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Engineering, Manufacturing
Yuwen Wang, Ji Chen, Xiangyang Wu, Maoai Chen, Hao Su, Lin Wang, Chuansong Wu
Summary: This study employed an external compound magnetic field to enhance the efficiency and forming accuracy of the DED process. The results showed significant improvements in deposition rate, surface roughness, and grain size, leading to high forming accuracy and acceptable mechanical properties. This novel method allows for high deposition rate in the DED process with good formability and performance.
ADDITIVE MANUFACTURING
(2023)
Article
Engineering, Manufacturing
Najib Ahmad Muhammad, Peihao Geng, ChuanSong Wu, Ninshu Ma
Summary: An in-depth study was conducted on the residual stress in dissimilar ultrasonic vibration-assisted friction stir welding (UVaFSW) of aluminium (Al)/magnesium (Mg) alloys. The use of ultrasonic vibration resulted in predominantly compressive stress in the UVaFSW welds, improving the mechanical properties. The ultrasonic effect reduced the thickness of intermetallic compounds (IMCs), resulting in more homogeneous hardness distributions. Additionally, it mitigated residual tensile stresses and distortion, thus showing potential for co-optimizing residual stress and microstructure in dissimilar Al/Mg welds.
INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE
(2023)
Article
Engineering, Mechanical
Lei Shi, Jie Chen, Chunliang Yang, Gaoqiang Chen, Chuansong Wu
Summary: In this study, a novel integrated thermal-fluid-structure coupling model of the friction stir welding process was proposed to study the non-uniform distribution model of the tool-workpiece contact pressure and the void defect formation mechanism. The tool service life was also predicted. This research provides important theoretical guidance for optimizing welding parameters.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Junjie Zhao, ChuanSong Wu, Lei Shi, Hao Su
Summary: A complete understanding of the evolution behaviors of microstructures and intermetallic compounds (IMCs) in friction stir welding (FSW) of dissimilar Al to Mg alloys is crucial. This study conducted conventional FSW and ultrasonic vibration enhanced FSW (UVeFSW) experiments on Al/Mg alloys. The results showed that ultrasonic vibration could suppress the growth of IMCs and lead to a thinner IMC thickness in UVeFSW.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Mechanics
Yan Li, Ze Yun, Xiang Zhou, Chuansong Wu
Summary: The keyhole arc welding technique improves welding efficiency by utilizing a stable keyhole mode. Understanding the keyhole effect is crucial for enhancing welding quality. A three-tier sandwiched model based on multiphysics and multiphase effects was developed to demonstrate open keyhole mode welding. The model fully includes multiphysics phenomena and calculates gas-liquid-solid interactions using the Volume of Fluid technique and the Enthalpy-porous technique.
Article
Materials Science, Multidisciplinary
Yichen Xiao, Yang Li, Lei Shi, Chuansong Wu, Huijie Liu, Zhen Sun
Summary: Friction stir additive manufacturing (FSAM) is a novel solid-phase additive manufacturing method. A finite element model (FEM) of FSAM was proposed to quantitatively study the thermal processes and mechanical properties of FSAM components. The results show that the volume of the additive zone in FSAM increases with the tool rotation speed and decreases with the transverse speed. The height and width of the hook structure decrease with the transverse speed. The tensile strength of FSAM components initially increases with the transverse speed and reaches its maximum at 90 mm/min, then decreases. The maximum value of the thermal cycle decreases with the transverse speed, while the high-temperature residence time increases with the decrease in transverse speed.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Xue Wang, Yichen Xiao, Lei Shi, Ming Zhai, Chuansong Wu, Gaoqiang Chen
Summary: Experiments have confirmed that tool tilting in friction stir welding (FSW) can effectively prevent void defects. However, the mechanism of this suppressive effect is still unknown. In this study, a CFD model that considers tool tilting is established, and a non-uniform distribution of normal pressure is proposed to explain the relationship between tool tilt angle and tool-workpiece contact interfaces. The results show that tool tilting leads to higher heat flux and temperature near the pin side in the middle and low parts of the workpiece, which helps to heal voids on the advancing side of the FSW joints. The model is validated by experimental results.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Guanlan Zhang, Jinqiang Gao, Chuansong Wu
Summary: This paper investigates the numerical prediction and understanding of ultrasonic vibration-assisted friction stir welding (UVaFSW) of dissimilar Al/Mg alloys. By redefining the calculation method of acoustic stress work and developing a modified acoustic-plastic constitutive equation, the quantitative analysis of the acoustic effects on heat generation, material flow, and intermixing in the welding process is conducted. The results show that the ultrasonic vibration has a minor effect on the total heat, but promotes material flow and intermixing.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Faliang He, Chuansong Wu, Lei Shi
Summary: This study developed a numerical simulation method to investigate the dynamic recrystallization behavior during friction stir welding of dissimilar Al/Mg alloys. The results show significant changes in grain size and dislocation density during the welding process, with the final grain size on the Al side being lower.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(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)
