Article
Nanoscience & Nanotechnology
Alice Chlupova, Ivo Sulak, Tomas Babinsky, Jaroslav Polak
Summary: In this study, the fatigue behavior and initiation mechanism of intergranular cracks in polycrystalline copper specimens were investigated. Scanning electron microscopy was used to observe the crack formation on the electrolytically polished specimen surfaces, and a correlation was found between the occurrence of extrusions and intrusions on the grain boundaries and the formation of corrugated surface near the intergranular cracks. These findings contribute to a better understanding of the fatigue behavior and initiation mechanism of intergranular cracks in polycrystalline copper.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
O. Glushko, D. Kiener
Summary: The current research aims to understand the influence of individual local microstructure features and global microstructure parameters on the process of fatigue damage initiation in thin films. The study found that large grains and coherent twin boundaries have significant impact on plastic slip localization and fatigue damage initiation, while global microstructure parameters also play a key role in this process.
Article
Engineering, Mechanical
Yao Chen, Qi Shuai, Yujuan Wu, Liming Peng, Xiaohong Shao, Fulin Liu, Chao He, Lang Li, Yongjie Liu, Qingyuan Wang, Shaoxiong Xie, Qiang Chen
Summary: Hierarchical anisotropic nanostructured Mg-RE alloys with LPSO lamellae and dense nano-precipitates have superior mechanical properties, but their long-term reliability, especially in terms of fatigue, is still a concern. Scattered oxide nodules are found to be a special kind of fatigue damage that promotes crack initiation, instead of the typical slip-band structure. The LPSO lamellae and dense β′ nano-precipitates contribute to the localization of fatigue damage. Fatigue-induced oxide nodules form and grow within the soft α-Mg layer, but their growth is constrained by the adjacent strong LPSO lamellae, resulting in microcrack nucleation. Finally, clusters of microcracks along the LPSO/oxide interface converge to initiate transgranular cracking.
INTERNATIONAL JOURNAL OF FATIGUE
(2023)
Article
Materials Science, Multidisciplinary
Jingyu Sun, Guian Qian, Jianghua Li, Ruiyang Li, Zhimo Jian, Youshi Hong, Filippo Berto
Summary: Currently, there is no systematic approach to simulate the microstructure sensitive crack initiation and propagation process in very-high-cycle fatigue. In this study, a computational framework combining crystal plasticity and cohesive zone model is developed to simulate the defect-induced short crack growth in an additively manufactured AlSi10Mg alloy. The framework can control the crack growth rate and the proportion of crack initiation damage in the total damage. An acceleration strategy is proposed to improve the computational efficiency for very-high-cycle fatigue. Experimental observations and simulation results show good agreement.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Engineering, Mechanical
Danilo Rangel, Diego Erena, Jesus Vazquez, J. A. Araujo
Summary: This paper proposes a method to calculate fretting fatigue crack initiation and total life using iterative models calibrated with fatigue stress-strain-life curves, taking into account multiaxial non-proportional stress fields in fretting problems and stress gradient effects. The crack initiation path is obtained through the SWT parameter, and the analyzed results are validated by comparison with tests for an Aluminium 7075-T651 alloy in a cylindrical-flat configuration.
THEORETICAL AND APPLIED FRACTURE MECHANICS
(2022)
Article
Engineering, Mechanical
Zilu Xu, Chaowen Huang, Mingpan Wan, Changsheng Tan, Yongqing Zhao, Shengli Ji, Weidong Zeng
Summary: This study comparatively investigated the crack initiation and propagation behavior of Ti-55531 alloy with lamellar and bimodal microstructures under low cycle fatigue. Results showed that the two microstructures exhibited significant differences in cyclic deformation and fatigue behavior due to their different sensitivities to cyclic strain. Additionally, stacking faults were identified as another important mechanism for crack nucleation at the alpha(s)/beta interface of Ti alloys.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Nanoscience & Nanotechnology
Xiaolu Gui, Guhui Gao, Baifeng An, R. D. K. Misra, Bingzhe Bai
Summary: The study investigated the effects of inclusion size and microstructural features on HCF/VHCF in a B/M steel. It was found that fatigue crack initiation was mainly influenced by inclusions, with the majority of fatigue life consumed by the crack initiation process regardless of the source of the crack. The ratio of fatigue crack initiation life to total fatigue life exhibited a wide scatter due to variations in the B/M hierarchical structure within individual prior austenite grains when cracks initiated from sub-surface microstructure.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Engineering, Mechanical
Wei Guo, Tianyu Ma, Hongrui Cao, Yanyang Zi, Xunkai Wei
Summary: The microstructure of materials plays a crucial role in crack initiation of rolling contact fatigue. In the case of tapered roller bearings, the inhomogeneous characteristic of the material is considered. Through the simulation of random material grain distribution using Voronoi graph, a Voronoi finite element model for rolling contact fatigue is developed. By conducting numerical analysis, the effect of material microstructure inhomogeneity on fatigue crack initiation life is studied. The research shows that smaller grain size makes it more difficult for fatigue cracks to appear, while a larger difference of elasticity modulus between non-metallic inclusions and matrix material has a greater impact on fatigue life of crack initiation. Angular and sharp non-metallic inclusions reduce fatigue life more than rounded shape inclusions.
ENGINEERING FAILURE ANALYSIS
(2022)
Article
Engineering, Mechanical
Jinbiao Zhou, Richard A. Barrett, Sean B. Leen
Summary: A physically-based methodology for predicting high temperature fatigue crack initiation in 9Cr steels is presented, considering material inhomogeneity induced by welding. The modified Tanaka-Mura model is implemented to simulate cyclic softening in 9Cr steels, and validated using finite element modeling. The study highlights the importance of adopting an energy-based approach to account for cyclic softening and its impact on the service life of welded connections.
INTERNATIONAL JOURNAL OF FATIGUE
(2021)
Article
Engineering, Mechanical
R. Branco, P. A. Prates, J. D. Costa, J. A. Martins Ferreira, C. Capela, F. Berto
Summary: This study examines the notch fatigue behavior and crack initiation life estimation in maraging steel fabricated by laser beam powder bed fusion under multiaxial loading through experiments and numerical simulations. The results show that both simulation methods accurately predict the crack initiation sites, directions of crack growth, and fatigue life, with elastic-plastic predictions leading to smaller errors but slightly shifting to the non-conservative side.
INTERNATIONAL JOURNAL OF FATIGUE
(2021)
Article
Engineering, Mechanical
Diego Erena, Vicente Martin, Jesus Vazquez, Carlos Navarro
Summary: This study conducts a detailed analysis of cracks in fretting fatigue tests with cylindrical contact, where a small oscillatory rolling of the contact pad is present. The contact area is found to be larger than the theoretical value predicted by Hertz's theory, indicating the occurrence of rolling of the contact pad due to contact geometry and test setup stiffness. A 2D numerical model is developed to reproduce this phenomenon, and the results are compared with actual crack profile measurements.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Engineering, Biomedical
H. M. A. Kolken, A. Fontecha Garcia, A. Du Plessis, A. Meynen, C. Rans, L. Scheys, M. J. Mirzaali, A. A. Zadpoor
Summary: This study investigates the fatigue performance and crack formation mechanism of additively manufactured auxetic meta-biomaterials. Through full-field strain measurement and 3D imaging, the damage evolution during cyclic loading is revealed. Targeting the structural weak spots during the design and printing process is crucial for enhancing the performance of auxetic meta-biomaterials.
ACTA BIOMATERIALIA
(2022)
Article
Engineering, Mechanical
E. R. Sergio, F. V. Antunes, D. Kujawski, D. M. Neto
Summary: This study introduces an additional damage mechanism to predict the effects of micro-void growth, nucleation, and coalescence. By using a non-local damage model, the reverse plastic zone is identified as the fatigue process zone, and a relation is established to calculate its size. The results show that the effect of stress amplitude on fatigue crack growth rate is minimal in the absence of crack closure, but is amplified when considering the contact between crack flanks.
INTERNATIONAL JOURNAL OF FATIGUE
(2023)
Article
Materials Science, Multidisciplinary
Tao Gao, Hongqian Xue, Zhidan Sun
Summary: The VHCF properties and damage mechanisms of a Ti-6Al-4V alloy with needle-like beta phase were investigated, revealing that fatigue damage is primarily caused by interior crack initiation with a fish-eye pattern. The formation of this particular appearance is attributed to the nucleation and coalescence of microvoids and grooves occurring in the transformed beta phase (beta(t)), which plays a dominant role in the crack initiation process of Ti-6Al-4V in the VHCF regime.
Article
Materials Science, Multidisciplinary
Zhong Zhang, Chaowen Huang, Zilu Xu, Jiang Yang, Shaolei Long, Changsheng Tan, Mingpan Wan, Dan Liu, Shengli Ji, Weidong Zeng
Summary: The high cycle fatigue (HCF) properties and microcrack initiation behavior of Ti-55531 alloy with a multilevel lamellar microstructure under various notch radii were systematically investigated. The reduction of notch root radius significantly promotes fatigue microcrack initiation, and then dramatically reduces the HCF life and strength of the alloy. The cyclic deformation of the alloy is mainly controlled by the slipping and deformation twinning in plates, and the primary fatigue crack initiation micro-mechanism is a/b interface cracking induced by slipping and twinning at all notch HCF specimens.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Sabrina Vantadori, Jesus Vazquez Valeo, Andrea Zanichelli, Andrea Carpinteri, Raimondo Luciano
Summary: This paper simulates an experimental campaign on shot peened Ti6Al4V specimens under fretting fatigue, using the Carpinteri et al. criterion. The study shows the effect of fatigue loading on material properties.
INTERNATIONAL JOURNAL OF FRACTURE
(2022)
Article
Mechanics
Rui Liu, Peng-Wan Chen, Ge Kang, Shun-Peng Zhu, Andrea Carpinteri, Yan-song Guo
Summary: This paper develops a dynamic mesoscale viscoelastic model to simulate the center splitting phenomenon of Octahydro-1,3,5,7-Tetranitro-Tetrazocine-based ECM Brazilian disc under dynamic loadings. The microcrack evolution is fully considered, with Mohr-Coulomb failure criterion driving crack propagation. Details of cracking under different loading conditions are analyzed, as well as the influence of precrack conditions and failure criteria on dynamic cracking formation. Additionally, heterogeneous failure surfaces are considered and compared with unique failure surface conditions.
COMPOSITE STRUCTURES
(2022)
Article
Engineering, Mechanical
Camilla Ronchei, Sabrina Vantadori, Andrea Carpinteri
Summary: In the past few years, the fatigue behavior of Additive Manufacturing (AM) metallic components has been extensively studied experimentally, with limited theoretical works available in the literature. In this study, the fatigue behavior of AM metallic specimens under cyclic loading is theoretically investigated by simulating fatigue tests using a strain-based fatigue criterion proposed by Carpinteri and co-workers. The validity of the criterion is assessed by comparing the theoretical results with experimental results and those obtained through the FatemiSocie fatigue criterion.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Review
Mechanics
Young Ju Ahn, Anders Klarbring, Andrea Spagnoli, Michele Terzano
Summary: This paper discusses the validity of the frictional shakedown theory in contacts with Coulomb friction, reviews an optimization method for determining the shakedown limit of elastic discrete three-dimensional systems, and introduces an extended incremental Gauss-Seidel algorithm for analyzing normal-tangential coupled systems under cyclic loading scenarios.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Review
Engineering, Multidisciplinary
Qing-Yun Deng, Shun-Peng Zhu, Jin-Chao He, Xue-Kang Li, Andrea Carpinteri
Summary: This study aims to effectively evaluate the multiaxial random/variable amplitude fatigue life. Recent studies on the critical plane method under multiaxial random/variable amplitude loading are reviewed and the computational framework is clearly presented in this paper.
INTERNATIONAL JOURNAL OF STRUCTURAL INTEGRITY
(2022)
Article
Engineering, Biomedical
A. Spagnoli, R. Alberini, E. Raposio, M. Terzano
Summary: The complex procedures involved in reconstructive surgery of human skin to minimize post-operative scarring are modeled using an automated computational tool. A finite strain no-compression membrane model is presented to account for the tendency to develop wrinkling regions in the skin. The transposition of skin flaps during surgery is described using a general mapping technique. The study focuses on Z-plasty and rhombic flap transpositions and discusses optimal deformation parameters related to stress/strain localization, displacement discontinuities, and wrinkling.
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
(2022)
Article
Environmental Sciences
Nazarena Bruno, Riccardo Roncella, Fabrizio Diotri, Klaus Thoeni, Anna Giacomini
Summary: This study investigates the influence of different block geometry configurations on multi-image dense matching and provides operational guidance on block geometry optimization to maximize accuracy and completeness.
Article
Engineering, Mechanical
Camilla Ronchei, Andrea Carpinteri, Daniela Scorza, Andrea Zanichelli, Sabrina Vantadori
Summary: In this paper, a new criterion named Refined Equivalent Deformation (RED) criterion is proposed for fatigue life assessment of engineering components under multiaxial low-cycle fatigue regime. The criterion takes into account the fatigue strength decrease observed in metals sensitive to non-proportional loading. It is applied to two different metals and compared with other criteria available in the literature.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Engineering, Mechanical
Sabrina Vantadori, Andrea Zanichelli, Camilla Ronchei, Daniela Scorza, Andrea Carpinteri
Summary: This paper investigates the crack nucleation location in fretting-affected Al 7050T7451 specimens subjected to partial slip. Experimental evidence suggests that cracks can start within the contact zone rather than just at the trailing edge. A parametric study is conducted to explore four different crack nucleation locations on the contact surface, ranging from the trailing edge to the micro-slip region.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Engineering, Mechanical
Daniela Scorza, Andrea Carpinteri, Camilla Ronchei, Sabrina Vantadori, Andrea Zanichelli
Summary: This study proposed a procedure for assessing the fatigue strength of high strength steel containing non-metallic inclusions, utilizing defect content analysis, root area-parameter model, and multiaxial critical plane-based criterion to determine the distribution of NMIs and optimize fatigue strength estimation accuracy. The results obtained through this procedure were compared with experimental data and results from other criteria.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Engineering, Mechanical
Andrea Spagnoli, Roberto Brighenti, Matteo Montanari, Michele Terzano
Summary: This article discusses the phenomenon of large deformations that precede fracture in compliant materials, which reshapes initially sharp cracks into rounded defects. This elastic crack blunting is unique to rubber-like polymers and soft biological tissues like skin, vessel walls, and tendons. The characteristic features of the crack-tip zone and the strain-hardening behavior of soft biological tissues are analyzed through finite element analyses and experimental tests on silicone samples. A simplified geometrically nonlinear model is proposed and validated to describe the progressive blunting at the crack tip and its effect on flaw tolerance, providing a criterion for the fracture condition in nonlinear soft materials.
FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES
(2023)
Editorial Material
Engineering, Mechanical
Sabrina Vantadori, Filippo Berto, Andrea Carpinteri, Stefano Natali
INTERNATIONAL JOURNAL OF FATIGUE
(2023)
Article
Engineering, Mechanical
A. Sapora, A. Spagnoli, L. Susmel, P. Cornetti
Summary: This study presents a new approach, based on Finite Fracture Mechanics (FFM), to preliminarily investigate hydraulic fracturing of rocks. The approach considers a finite crack extension and the fulfillment of both a stress requirement and an energy balance. The unknowns in FFM are represented by the critical crack advance, a structural parameter, and the breakdown pressure. The study investigates the failure behavior of impermeable and permeable rocks under longitudinal loading conditions. The approach is validated against experimental data by considering the effect of rock permeability, fluid viscosity, and flow rate.
FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES
(2023)
Article
Engineering, Mechanical
Sabrina Vantadori, Andrea Carpinteri, Roberto Cerioni, Camilla Ronchei, Daniela Scorza, Andrea Zanichelli, Liviu Marsavina
Summary: The fracture toughness of a polyurethane foam (PUR) is experimentally and numerically studied to analyze its dependence on specimen sizes. Interestingly, such analysis is lacking in the technical literature. The experimental campaign involves testing notched PUR foam beams of different geometrical sizes under three-point bending loading, and the fracture toughness is measured using the Modified Two-Parameter Model. The results are then compared with existing experimental data on the same PUR foam.
FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES
(2023)
Article
Chemistry, Physical
Matteo Montanari, Roberto Brighenti, Michele Terzano, Andrea Spagnoli
Summary: The mechanics of puncturing soft materials with a sharp-tipped rigid needle is studied, identifying the failure mode as mode-I crack propagation. The force required for needle penetration is found to depend on the fracture toughness, stiffness, and sharpness of the material. Experimental results support the proposed theoretical framework and provide a simple tool to assess safety against puncturing of soft materials.
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)
