Article
Materials Science, Multidisciplinary
Liang Deng, Long Zhang, Konrad Kosiba, Rene Limbach, Lothar Wondraczek, Gang Wang, Dongdong Gu, Uta Kuehn, Simon Pauly
Summary: Monolithic bulk metallic glass and glass matrix composites with a relative density above 98% were produced by selective laser melting of Cu46Zr46Al8(at.%). The addition of B2 CuZr nanocrystals increased structural heterogeneity, affecting the mechanical properties of the materials. Despite the presence of crystals and high overall free volume content, all additively manufactured samples failed at lower stress than the as-cast glass due to increased brittleness caused by relatively large pores and higher oxygen content after selective laser melting.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Tianxu Zhao, Songshan Jiang, Qingxin Cui, Xianxue Zhang, Zhiliang Ning, Hongbo Fan, Jianfei Sun, Yongjiang Huang
Summary: In this study, the deformation behaviors of a Cu47.5Zr48Al4Nb0.5 bulk metallic glass composite (BMGC) in the temperature ranging from 663 K to 763 K have been investigated. The studied BMGC exhibits superplasticity within the supercooled liquid region (SLR) and the deformation involves both homogeneous and inhomogeneous modes. The temperature dependence of deformation behaviors in BMGCs was better understood through this study.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Ceramics
Songshan Jiang, Yongjiang Huang, Peng Xue, Qing Du, Weinan Ru, Shu Guo, Chao He, Zhiliang Ning, Jianfei Sun
Summary: The volume fraction of the crystalline phase plays a significant role in the deformation behaviors of the CuZrAlNb bulk metallic glass composite, with a critical volume fraction determining the plastic deformation of the material. Unrestrained shear bands by the crystalline phase affect the plasticity of the composite material, while larger crystalline phases bear more strain and improve the mechanical properties of the material.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Chemistry, Physical
Songshan Jiang, Yongjiang Huang, Peng Xue, Fangmin Guo, Yang Ren, Jianfei Sun, Alfonso H. W. Ngan
Summary: The effect of cryogenic testing temperatures on the deformation behavior of a CuZr-based bulk metallic glass composite (BMGC) was investigated in this study, showing that the yield strength and work-hardenability increased from 298 K to 153 K. The higher yield strength at lower temperatures can be attributed to a larger difference in volume shrinkage between the crystalline phase and the amorphous matrix, while the increasing martensitic transformation degree of the crystalline phase at lower temperatures resulted in enhanced work-hardenability. These results contribute to a better understanding of the temperature dependence of phase-transformation induced plasticity in CuZr-based BMGCs.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Multidisciplinary
Lei Zhang, Shuang Su, Wujing Fu, Jianfei Sun, Zhiliang Ning, Alfonso H. W. Ngan, Yongjiang Huang
Summary: The structural evolution near the crystalline/matrix interface in CuZr-based metallic glass composite (MGC) was investigated using in situ transmission electron microscope (TEM) tensile straining and molecular dynamics (MD) simulation. Plastic deformation of the crystalline phase occurred before the amorphous phase, involving recoverable martensite transformation, dislocation accumulation at the interface, and local amorphization between grains. Fracture did not occur along the interphase interface, but within the crystalline phase near the interface, indicating a strong interface and high work hardening rate of the crystalline phase. MD simulations revealed that the amorphous phase was marginally metastable compared to the stable B2 phase, while the B19' martensitic phase was metastable with higher energy, explaining the easy mutual transformation between B2 and amorphous phase, and the less frequent transformation product of B19' phase from B2 during straining.
COMPOSITES PART B-ENGINEERING
(2023)
Review
Materials Science, Multidisciplinary
Yu Chen, Chunguang Tang, Jian-Zhong Jiang
Summary: BMGs' brittleness and work-softening hinder their wide applications as structural engineering materials, but can be improved by introducing the B2 phase to enhance plastic deformation and work-hardening. Although progress has been made, achieving enhanced tensile ductility and work-hardening in BMG composites remains a challenge.
PROGRESS IN MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Wenzheng Wu, Xuechao Li, Qingping Liu, Jerry Ying Hsi Fuh, Aodu Zheng, Yiming Zhou, Luquan Ren, Guiwei Li
Summary: This paper reviews the forming principles and characteristics of additive manufacturing of metallic glass, and summarizes and introduces different manufacturing technologies. Moreover, the future development of the field of additive manufacturing of metallic glass is discussed.
MATERIALS TODAY ADVANCES
(2022)
Article
Chemistry, Physical
Xin Yao, Yong Mao, Ya-Fang Guo
Summary: In this study, the alloying effect on the elastic properties, stacking fault energy, yield behavior and ductility of L1(2)-Pt3Hf was investigated using first-principles methods. It was found that certain alloying elements can improve the ductility and mechanical properties of the alloy.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Ziyan Hao, Kai Qin, Kaikai Song, Chongde Cao
Summary: (English Summary:)
The glass-forming ability, thermal stability, and crystallization kinetics of (Cu0.5Zr0.5)(100-x)Fe-x amorphous alloys were studied with varying Fe concentrations. Higher Fe concentrations improved the thermal stability of the B2 CuZr phase, but excessive Fe addition negatively impacted the glass-forming ability. The formation of Cu10Zr7 and CuZr2 gradually transitioned to the B2 CuZr phase with increasing Fe concentration, indicating a potential for enhancing the stability of the B2 phase.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Shuo Li, Ping Huang, Fei Wang
Summary: This study demonstrates that pronounced beta-relaxation can be achieved in Cu50Zr50 MG, effectively improving the plasticity of CuZr alloys. Simulation results and analysis suggest that higher degree of heterogeneity generated in severely deformed regions is responsible for the unusual pronounced beta-relaxation.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Review
Materials Science, Multidisciplinary
H. R. Lashgari, M. Ferry, S. Li
Summary: Additive manufacturing technologies have opened up new possibilities for addressing the challenges of manufacturing bulk metallic glasses. Analyzing the application of emerging AM technologies to BMGs provides a scientific foundation for future development.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Xueke Yu, Shaoqing Yang, Xiaojie Li, Xue Jiang, Yan Su, Haijun Wu, Jijun Zhao
Summary: In this study, the generalized stacking fault energies of Pd-based alloys were systematically investigated using different theoretical methods. The effects of alloying elements on the plastic behavior of alloys were revealed, providing useful guidance and insights for alloy design.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Ming Yang, Yibo Zhang, Jie Dong, Yan Huang, Zhichao Lu, Liang Wang, Xuerui Wei, Zhengdong Fu, Jinkui Zhao, Wenli Song, Wei Li, Yuntao Liu, Dong Ma
Summary: A multi-element microalloying strategy has been used to improve the microstructure and mechanical properties of CuZr-based bulk metallic glass composites. Microalloying effectively refines the CuZr phase and results in finely dispersed B2 crystallites embedded in the BMG matrix, leading to the formation of centimeter-sized BMGCs with good mechanical properties.
Article
Materials Science, Multidisciplinary
Mao Zhang, Hongjun Cai, Jiacheng Zhang, Qiaomin Li, Ying Wang, Ting Huang, Jianchun Liu, Xinyun Wang
Summary: Introducing a layer of oxygen into Cu64Zr36 MG for interfacial bonding controlled by ionic drift through the oxide, and deteriorating short-range ordering of MG, while uniaxial tensile tests show favorable ductility with reduced ultimate tensile strength.
Article
Metallurgy & Metallurgical Engineering
Da-wei Ding, Jing Tan, An-hui Cai, Yong Liu, Hong Wu, Qi An, Peng-wei Li, Yan Zhang, Qing Yang
Summary: The study found that Fe-C micro-alloying can improve the glass forming ability and physical and chemical properties of bulk metallic glasses (BMGs), but an increase in Fe and C content within a certain range may lead to a decrease in properties such as hardness.
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
(2021)
Article
Chemistry, Multidisciplinary
Yuan Wu, Fei Zhang, Fengshou Li, Yi Yang, Jiaming Zhu, Hong-Hui Wu, Yao Zhang, Ruitao Qu, Zhefeng Zhang, Zhihua Nie, Yang Ren, Yandong Wang, Xiongjun Liu, Hui Wang, Zhaoping Lu
Summary: Research on high-entropy intermetallic compounds has revealed superelasticity with high critical stress, fracture strength, and minimal temperature sensitivity. The complex sublattice occupation facilitates the formation of nano-scaled local chemical fluctuation, leading to ultra-sluggish martensitic transformation.
MATERIALS HORIZONS
(2022)
Article
Materials Science, Multidisciplinary
Zening Wang, Yu Yan, Yuan Wu, Xin Huang, Yi Zhang, Yanjing Su, Lijie Qiao
Summary: Equiatomic TiZr(Hf, Ta, Nb) medium entropy alloys (MEAs) were developed to enhance corrosion resistance compared to pure Ti. Nb and Ta alloying can improve the corrosion resistance by reducing defects in passive films. The thickness of oxide films on TiZr(Hf, Ta, Nb) alloys increases in the order of Hf > Zr > Ti > Nb > Ta, indicating the ability of elements to form oxides. TiZrNb alloy exhibits higher tribocorrosion rate due to severe ploughing and delamination wear.
Article
Materials Science, Multidisciplinary
Jiabin Yu, Hui Wang, Yuan Wu, Guoliang Xie, Lei Shao, Yajun Li, Kangning Shan, Suihe Jiang, Xiongjun Liu, Jinfeng Huang, Zhaoping Lu
Summary: This study used a specially designed experimental apparatus with an in situ measurement system to investigate the combustion of a Cu46Zr46Al8 bulk metallic glass, revealing that it exhibited more violent and rapid combustion compared to its crystalline counterpart. The findings improve our understanding of the combustion mechanisms of metastable metallic materials and provide guidelines for the development of novel BMGs as advanced energetic materials.
Article
Materials Science, Multidisciplinary
Xiaoyuan Yuan, Yuan Wu, Xiongjun Liu, Hui Wang, Suihe Jiang, Zhaoping Lu
Summary: The coupling effects of the metastable austenitic phase and the amorphous matrix in a TRIP-reinforced BMG composite under compressive loading were investigated. The displacive phase transformation of the metastable austenitic phase was found to effectively consume local shear strain and relax the strain/stress concentration at the interface, greatly enhancing the plasticity of the TRIP-reinforced BMG composites.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Jinyong Zhang, Bingnan Qian, Wang Lin, Ping Zhang, Yijin Wu, Yangyang Fu, Yu Fan, Zheng Chen, Jun Cheng, Jinshan Li, Yuan Wu, Yu Wang, Fan Sun
Summary: This article reports the presence of a complex structure of 332T twinning in a TWIP beta Ti-alloy under compressive deformation, including hierarchical and/or heterogeneous composite sub-structures, which contribute to improved strength, ductility, and strain-hardening behavior.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Letter
Materials Science, Multidisciplinary
Dabo Duan, Yuan Wu, Haotian Chen, Xianzhen Wang, Xiongjun Liu, Hui Wang, Suihe Jiang, Zhaoping Lu
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Jinlong Du, Suihe Jiang, Peipei Cao, Chuan Xu, Yuan Wu, Huaqiang Chen, Engang Fu, Zhaoping Lu
Summary: This study reports a strategy to achieve high radiation tolerance at high temperatures. By enabling the disordering-ordering transition of nanoprecipitates in metallic materials, the radiation damage can be prevented, leading to improved radiation tolerance.
Article
Materials Science, Multidisciplinary
Xianzhen Wang, Qingxuan Meng, Tianze Wang, Xuming Chu, Aiqin Fan, Hui Wang
Summary: In this study, a new melt-foaming route was developed to prepare an Al-based foam with homogeneous small pore-structures using MgCO3/Zn composite powder as a foaming agent instead of TiH2. The decomposition model of the MgCO3/Zn composite powder was proposed and experimentally verified. The findings of this study not only provide insights for the practical manufacturing of Al-based foam with homogeneous small pore-structures, but also offer an improvement for melt-foaming approaches.
Article
Materials Science, Multidisciplinary
Yidi Lu, Xiaoyong Zhang, Hongduo Wang, Chengling Kan, Fan Zhang, Pan Dai, Hui Wang
Summary: The microstructure and mechanical properties of a FeCoNiCrMn high-entropy alloy (HEA) welded by continuous drive friction welding were investigated. The welding joints consisted of three zones: the weld zone, the thermal-mechanically affected zone, and the base metal zone. The microstructure of the weld zone was consistent with that of the base metal, while discontinuous dynamic recrystallization and twin-induced dynamic recrystallization occurred mainly in the weld zone and the thermal-mechanically affected zone. The hardness and tensile properties of the joints were improved compared to the base metal.
MATERIALS CHARACTERIZATION
(2022)
Article
Materials Science, Multidisciplinary
Jichao Liang, Guangcheng Zhang, Yun Zhou, Shaowei Song, Xiaoqing Zuo, Hui Wang
Summary: This study used CaCl2 as a space holder to prepare 304 and 430 stainless steel foams (SSFs) with different relative densities using the powder metallurgy method. The microstructure and properties of the SSFs were compared and analyzed, showing that 304 SSFs have an austenite matrix while 430 SSFs have a ferrite matrix. In compression tests, both SSFs exhibited increased compressive strength with increasing relative density, with 430 SSFs having higher strength at similar relative densities. However, 304 SSFs showed better stability in plastic deformation and had higher energy absorption values compared to 430 SSFs.
Article
Materials Science, Multidisciplinary
P. P. Cao, H. L. Huang, S. H. Jiang, X. J. Liu, H. Wang, Y. Wu, Z. P. Lu
Summary: This study examined the microstructures and aging behaviors of several refractory high entropy alloys annealed at intermediate temperatures. The alloys exhibited decomposition into multiple phases at around 500 degrees C, but reentered the single-phase region at different temperatures. The onset decomposition temperature was found to be influenced by the elemental diffusion rates, while the ending decomposition temperature was strongly dependent on the elemental melting points.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Hui Wang, Zhiyuan Niu, Cunguang Chen, Haiqun Chen, Xingying Zhu, Fa Zhou, Xiaobin Zhang, Xiongjun Liu, Yuan Wu, Suihe Jiang
Summary: This study found that hydrogen absorption can embrittle NbTaTiZr RHEA and promote intragranular fracture. The synergistic effects of hydrogenation temperature and time on the pulverization behavior of NbTaTiZr RHEA were investigated, as well as the relationship between grain sizes in the original ingots and particle sizes in the pulverized powders.
MATERIALS CHARACTERIZATION
(2022)
Article
Materials Science, Multidisciplinary
Shenglong Liang, Yihan Wang, Hui Wang, Jun Wang, Suihe Jiang
Summary: A simple-yet-powerful processing method, involving multi-pass proper annealing following medium-strain cold-rolling deformation, was successfully applied to a Bi-containing brass alloy. The method led to simultaneous improvements in both strength and ductility of the alloy, mainly due to the redistribution of the bulky Bi phase and the grain refinement of the brass matrix.
Article
Chemistry, Physical
Jiabin Yu, Hui Wang, Xiongjun Liu, Suihe Jiang, Xiaobin Zhang, Guoliang Xie, Dong He, Lei Shao, Pan Zhang, Yingjie Zhang, Jinfeng Huang, Yuan Wu, Zhaoping Lu
Summary: This study investigated the combustion behaviors of NiCo-based medium-entropy alloys (MEAs) with face-centred-cubic (FCC) structures in high-pressure oxygen atmospheres using a specially designed experimental apparatus. The flame-retardant performances of these alloys were comparable to those of traditional superalloys, and the flame-retardant mechanism was explored through thermodynamic and kinetic analysis. The study also examined the effects of key elements, such as Cr, Ni, Co, and Mn, on the combustion behaviors. The findings enhance our understanding of the flame-retardant mechanism of FCC structured medium-entropy alloys and provide guidelines for designing alloys with satisfactory flame-retardant performances.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Bo Peng, Hui Wang, Min Zhou, Ren Zhang, Xinting Li, Jun Wu, Guangpeng Xu, Lixin Zhou, Haotian Dong, Suihe Jiang, Zhaoping Lu
SCIENCE CHINA-MATERIALS
(2023)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
