Article
Engineering, Mechanical
Jiqiang Wang, Yongda Yan, Chen Li, Yanquan Geng
Summary: This study investigates the material removal mechanisms and subsurface damage in three-dimensional ultrasonic vibration-assisted nanomilling (3D-UVAN) using experiments and molecular dynamics (MD) simulations. The findings reveal that the material removal is dominated by shearing and extrusion depending on the maximum undeformed chip thickness (UCT). The strain rates generated by 3D-UVAN are higher than those in 2D nanomilling, leading to fracture chips. The effects of vertical vibration amplitude and frequency on subsurface damage are also studied, showing that high strain rate results in shallow subsurface damage.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2023)
Article
Chemistry, Physical
Wan Wang, Dongpeng Hua, Qing Zhou, Shuo Li, Stefan J. Eder, Junqin Shi, Zhijun Wang, Haifeng Wang, Weimin Liu
Summary: This work uses molecular dynamics simulation to reveal the chemical mechanical polishing (CMP) mechanism of the Invar alloy in water-lubricated environments. The results show that the appropriate thickness of the water film and polishing speed can reduce surface roughness and eliminate subsurface defects. Increasing rolling speed leads to a decrease in surface roughness and subsurface damage thickness, while increasing water film thickness results in more subsurface defects despite reducing surface roughness through an increase in passivated atoms. These findings contribute to understanding the CMP mechanism in water-lubricated conditions and promoting the development of surface engineering for micro/nano components.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Mechanical
Weifeng Yao, Qingqing Chu, Binghai Lyu, Chengwu Wang, Qi Shao, Ming Feng, Zhe Wu
Summary: This paper investigates the material removal and surface roughness in cylindrical polishing using a soft pad and free abrasives. The study proposes models for material removal and surface roughness, taking into account the contact deformation at different scales. Experimental and simulation results verify the accuracy of the models. The influence of loading force, abrasives concentration, and grain size on material removal and surface roughness is analyzed, along with parameters related to contact under different conditions.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2022)
Article
Computer Science, Interdisciplinary Applications
Vasileios Angelidakis, Sadegh Nadimi, Stefano Utili
Summary: The research introduces a code that characterizes the shape of three-dimensional particles, allowing for efficient processing of irregular particles in large samples and generating simplified particle geometries for numerical simulations to characterize the mechanical behavior of particulate assemblies.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Zhengding Zheng, Kai Huang, Chuangting Lin, Weiqi Huang, Jianguo Zhang, Xiao Chen, Junfeng Xiao, Jianfeng Xu
Summary: Elliptical vibration cutting (EVC) is a promising technique for fabricating microstructures on brittle materials. This study investigates the effects of EVC on surface quality and energy consumption in ultra-precision machining. Experimental and theoretical analyses reveal that EVC significantly improves machining quality and reduces energy consumption compared to ordinary cutting. Increasing vibration amplitude in the cutting direction can further save energy, but care must be taken to minimize subsurface damage.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Multidisciplinary
P. Kiany, F. Goharpey
Summary: The surface morphology of polymeric core-shell particles synthesized through seeded dispersion polymerization was found to be rougher when the shell polymers had higher solubility parameters and glass transition temperatures. These parameters directly affected the time needed for chain deformation, which is crucial in controlling the final morphology. A relationship based on these parameters was suggested to predict the surface morphology of particles synthesized through SDP in water.
Article
Automation & Control Systems
Sheng Qu, Tao Yu, Fanwei Meng, Chao Zhang, Xuewei Zhang, Zhelun Ma, Zixuan Wang, Tianbiao Yu, Ji Zhao
Summary: Ultrasonic vibration polishing (UVP), integrating mechanical polishing and ultrasonic vibration technologies, is used for processing monocrystalline silicon. A predictive model for material removal rate (MRR) is developed, considering micro-level contact, scratch effect, and impact removal. UVP experiments validate the model, with MRR being consistent and controlled within 10% error rate. Increasing spindle speed and ultrasonic amplitude enhances kinetic energy, while larger abrasive grain size improves contact area, thus contributing to MRR. Additionally, different polishing parameters are analyzed for surface roughness and morphology.
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2023)
Article
Engineering, Mechanical
Irene Buj-Corral, Piotr Sender, Carmelo J. Luis-Perez
Summary: In this paper, ANFIS models and multi-objective optimization were used to study tool wear, roughness, cylindricity, and material removal rate in finishing honing processes. The study found that low grain size, pressure, and linear velocity are recommended for minimizing roughness, cylindricity error, and tool wear. The evaluation of density and tangential velocity depends on the optimization algorithm employed.
TRIBOLOGY INTERNATIONAL
(2023)
Article
Automation & Control Systems
Hamed Esmaeili, Hamed Adibi, Seyed Mehdi Rezaei
Summary: Understanding the material removal behavior and surface characteristics is crucial for improving grinding performance. A finite element model with consideration of uncut chip thickness variations along the grain path was developed to study the effects of cutting speed, rake angle, and grain-chip interface on chip formation and subsurface damage. Multi-response optimization identified the optimum combination of parameters for minimum SSD depth and maximum removal rate. Experimental results confirmed the positive impact of eco-friendly nanofluid minimum quantity lubrication on surface roughness and morphology improvement.
INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
(2021)
Article
Optics
Huapan Xiao, Shenxin Yin, Heng Wu, Hairong Wang, Rongguang Liang
Summary: This study develops a theoretical model based on fracture mechanics and grinding kinematics to determine SSD parameters and roughness Rz. A digital method is proposed for extracting SSD parameters, with results showing a relationship between SSDa and SSDm. The digital method is reliable and robust.
Article
Metallurgy & Metallurgical Engineering
Gurmider Singh, Sunpreet Singh, Chander Prakash, Seeram Ramakrishna
Summary: A novel method using SBSL beads for shot blasting of Mg-AZ31 alloy was proposed in this study. The effects of different blasting parameters on surface properties were studied, and multi-objective optimization was conducted. The results showed that the method was effective in producing surfaces with good biocompatibility and desired morphological features.
JOURNAL OF MAGNESIUM AND ALLOYS
(2021)
Article
Engineering, Chemical
Ting Yao, Xin Xing, Wei Li
Summary: Particle breakage has significant effects on particle size, shape, surface roughness, and co-ordination number, which in turn affects the macro-mechanical behavior such as compressibility and shear strength. This study investigated the one-dimensional compression behavior of quartz sands with different initial void ratios. The results showed that extensive particle breakage resulted in the definition of a unique normal compression line, with denser samples exhibiting higher yield stress.
Article
Engineering, Environmental
Ting Yao, Wei Li
Summary: The shape and surface roughness of natural sands play significant roles in their macro- and micro-mechanical behavior. Existing methods for characterizing sand shape typically rely on visual comparison or static image analysis, without considering surface roughness. This study measured the global shape of four types of natural sand using a dynamic particle shape analyzer and quantified it using aspect ratio, sphericity, and convexity. The influence of mineralogy, depositional environment, and particle size on shape was discussed. Additionally, the surface roughness of the sands was measured using an optical interferometer, and the roughness characteristics were analyzed. The results showed that the shape descriptors of Leighton Buzzard sand were the highest, indicating a more spherical and rounded shape, while the surface roughness of carbonate sand was the roughest and most variable.
BULLETIN OF ENGINEERING GEOLOGY AND THE ENVIRONMENT
(2023)
Article
Engineering, Mechanical
Mingshuo Kang, Yan Gu, Jieqiong Lin, Xiaoqin Zhou, Sen Zhang, Huibo Zhao, Zhen Li, Bingjin Yu, Bin Fu
Summary: This study aims to research the material removal mechanism of non-resonant vibration-assisted magnetorheological finishing (NVMRF) of SiC ceramics for improving their surface quality and finishing efficiency. A theoretical model of the polishing forces considering the vibration was proposed, and a theoretical model of material removal rate (MRR) based on the Preston equation was proposed for quantitative analysis. Furthermore, a theoretical model and the smoothed-particle hydrodynamics (SPH) simulation of a single diamond abrasive were proposed to explain the reasons for the increase in the MRR. Combined with designed processing experiments, introducing the vibration can enhance the normal force and total shear force, leading to improvement in the MRR, surface quality, and subsurface damage (SSD).
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2023)
Article
Engineering, Manufacturing
Shenggui Liu, Chaojiang Li, Xin Jin, Wang Jiang, Xun Cao, Guodong Liu, Zilong Guo, YuXin Yang, Lawrence Chen Lym Ong
Summary: In this study, a quantitative-regulated material removal rate in solid dielectric electrochemical polishing (QRR-SDEP) method is introduced, which dynamically controls the material removal rate (MRR) based on the impedance variation of solid dielectric. By modulating the MRR, the surface roughness of laser powder bed fusion additively manufactured (AM-ed) components can be significantly improved. QRR-SDEP achieves a leapfrog polishing from highly rough to submicron surfaces, making it suitable for precision engineering scenarios.
ADDITIVE MANUFACTURING
(2023)
Article
Engineering, Electrical & Electronic
Yuhua Huang, Miaocao Wang, Yixin Xu, Fulong Zhu
Summary: The study on the impact of one-dimensional sinusoidal assistant vibration on nano-grinding of GaN showed that the vibration could cause periodic fluctuation of grinding force, change the flow field, improve fluidity, and reduce sub-surface damaged layer.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Jinming Li, Yixin Xu, Miaocao Wang, Fulong Zhu, Jianxiong Hu, Chenzefang Feng, Yuhua Huang, Xiang Zhang, Naiqin Zhao, Chunnian He
Summary: The mechanical behaviors of copper nanorods embedded with graphene nanosheets were systematically investigated. The graphene enhanced the plastic deformation region and torsional loading capacity of the copper nanorods. It also improved the yield strain of copper during tensile loading.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Analytical
Chuanguo Xiong, Pengjun Zeng, Weishan Lv, Fengming Lu, Ming Zhang, Yuhua Huang, Fulong Zhu
Summary: This paper presents the design and optimization of a novel MEMS tuning fork gyroscope microstructure. It focuses on the analysis of mode shape and effectively optimizes the decoupling structure and size of the gyroscope, improving its mechanical sensitivity.
Article
Materials Science, Multidisciplinary
Jinming Li, Yuhua Huang, Yuqi Zhou, Fulong Zhu
Summary: In this study, the compressive properties of BNNS/Al composites were investigated using molecular dynamics simulations. The results showed that the ultimate strength and Young's modulus of the composites were significantly enhanced with the increase of BNNS volume fraction, while the critical strain decreased gradually. The study also revealed that BNNS can transfer compression load and block the propagation of stacking faults, leading to excellent compression properties of BNNS/Al composites.
Article
Engineering, Electrical & Electronic
Yuqi Zhou, Yuhua Huang, Jinming Li, Fulong Zhu
Summary: Through molecular dynamics simulation, the study reveals that the self-rotation of diamond abrasives during polishing significantly impacts the polishing characteristics of SiC wafers, reducing structural damage and frictional forces.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Engineering, Mechanical
Yuqi Zhou, Yuhua Huang, Jinming Li, Fulong Zhu
Summary: The effects of water film and scratching load on tribological properties were investigated using molecular dynamics simulation. The results showed that water film reduces the friction coefficient and enhances heat dissipation during scratching. The presence of water film inhibits the formation of dislocations by affecting the formation of Si-Si bonds. Scratching in a water-wetted environment improves surface quality and reduces sub-surface damage, but negatively affects material removal rate. The effect of increasing load is opposite to that of adding water.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Chemistry, Physical
Yuqi Zhou, Yuhua Huang, Jinming Li, Fulong Zhu
Summary: Investigation on the evolution and influence of the GaN/AlN heterointerface during the thinning process of GaN films reveals that dislocation and phase transformation are the main defects causing stress concentration. Thinning leads to the reduction of dislocation and promotes the transformation from hexagonal to cubic structure. The heterointerface hinders heat conduction, resulting in higher temperature of the GaN film.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Jinming Li, Yuhua Huang, Yuqi Zhou, Fulong Zhu
Summary: Molecular dynamics simulations were used to investigate the repeated nanoindentation on aluminum substrate with varying thicknesses of boron nitride nanosheet coating. The study reveals that the hardness of the substrate increases with coating thickness. The pressure area of the aluminum substrate also increases with coating thickness. The coating force causes more atoms to move along the loading direction, leading to substrate slip and severe atomic strain. However, some aluminum atoms are able to elastically recover after unloading, despite being severely deformed. After multiple loadings, elastic deformations transition into plastic deformations, possibly accompanied by lattice structure destruction and the presence of amorphous atoms.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Mechanical
Yuhua Huang, Yuqi Zhou, Jinming Li, Fulong Zhu
Summary: This study focused on the multi modes features during the machining of SiC, using scratching experiments and atomistic simulations. The scratching force and acoustic emission signals were analyzed to distinguish different scratching modes. The localized stress distribution and morphology were analyzed using non-destructive birefringence analysis. Four scratching modes were identified and atomistic simulations were conducted to understand the underlying atom-level behaviors. A qualitative multi layers model was proposed to explain different material removal mechanisms.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2022)
Article
Chemistry, Physical
Yuhua Huang, Yuqi Zhou, Jinming Li, Fulong Zhu
Summary: Femtosecond laser surface modification improves the machinability of SiC, but caution should be taken for the heat effect and subsurface void generation.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Yuqi Zhou, Yuhua Huang, Jinming Li, Weishan Lv, Fulong Zhu
Summary: A polishing model for 4H-SiC in a water environment is established, and the influence of pressure on the polishing process is investigated using molecular dynamics simulations. The simulations show that the pressure imposed by water film compresses the 4H-SiC substrate without phase transformation. Contact with abrasives leads to phase transformation, and increasing pressure results in higher temperature and more phase transformations. Basal slip and structural damage occur under increased pressure.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yuhua Huang, Yuqi Zhou, Jinming Li, Fulong Zhu
Summary: This study used molecular dynamics simulations to investigate the removal mechanism of SiC wear particles during surface grinding. The results showed that removal of wear particles improved machinability, altered microstructure evolution, and produced a surface with more connective small planes. This study provides valuable insights into the abrasive machining of SiC.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Yuhua Huang, Yuqi Zhou, Jinming Li, Fulong Zhu
Summary: Surface modification layers are important in reaction-assisted machining as they affect the behavior of the surface and interface. Experimentally determining the impact of surface mechanical properties on a coherent interface is challenging, hence atomistic simulations were performed to study this behavior. The findings showed that a soft layer acted as a buffer to reduce substrate stress, while a modification layer enhanced efficiency at greater penetration depths and altered near-interface dynamics. It was also suggested that the effect of a harder modification layer on the interface may be more significant than the mechanical properties difference between the modification layer and substrate.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Engineering, Multidisciplinary
Yuhan Gao, Chuanguo Xiong, Xin Lei, Yuhua Huang, Weishan Lv, Fulong Zhu
Summary: In this study, a super-resolution (SR) reconstruction method coupled with projection speckle DIC was proposed to improve the accuracy of detecting the reliability of electronic packaging structure. By optimizing the algorithm based on the maximum a posteriori model for DIC measurement systems and introducing a speckle-specific bimodal prior, the accuracy of measurements was improved. Experimental results showed that the use of SR technology reduced displacement errors from 8 μm to 2 μm and reduced the error between DIC measurements and Moire interferometry from 5 μm to within 2 μm. Therefore, SR technology can effectively enhance projection speckle DIC measurements in electronic packaging reliability testing.
MEASUREMENT SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Yuqi Zhou, Yuhua Huang, Jinming Li, Weishan Lv, Fulong Zhu
Summary: This paper investigates the thinning mechanism of 3C-SiC substrate in three-body contact using molecular dynamics simulation. It compares the thinning mechanisms under different moving speeds and motion modes of diamond abrasive. The study finds that the motion mode of abrasive significantly changes the thinning mechanism, while the moving speed of abrasive has little effect on it.
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)
