Review
Multidisciplinary Sciences
Boyuan Huang, Zhenghao Liu, Changwei Wu, Yuan Zhang, Jinjin Zhao, Xiao Wang, Jiangyu Li
Summary: Perovskite solar cells are promising next generation photovoltaic technologies, and the debate over the polarity of organic-inorganic halide perovskites (OIHPs) continues. The understanding of OIHPs polarity is crucial for photovoltaic conversion and integration of different techniques in the future may help to settle the debate.
NATIONAL SCIENCE REVIEW
(2021)
Article
Chemistry, Physical
Su-Hyun Yoo, Mira Todorova, Darshana Wickramaratne, Leigh Weston, Chris G. Van de Walle, Joerg Neugebauer
Summary: The repeated slab approach is the standard to accurately describe surface properties of materials, but for materials with spontaneous polarization, the conventional passivation scheme fails to achieve a charge-neutral surface. The presence of a net surface charge induces a macroscopic electric field, resulting in poor size convergence with respect to slab thickness. A modified passivation method is proposed to account for spontaneous polarization effects and improve convergence with respect to slab thickness, demonstrating robustness and reliability.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Razia, Manjusha Chugh, Madhav Ranganathan
Summary: This study introduces a method to calculate the surface energy of clean surfaces by separating the contributions of the pseudo-hydrogen layer, and proposes a modified plane stress condition suitable for slabs with a passivated bottom layer. It is found that the unreconstructed surface exhibits compressive stress, which is relieved through surface reconstructions.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Maurizia Palummo, Michele Re Fiorentin, Koichi Yamashita, Ivano E. Castelli, Giacomo Giorgi
Summary: In this paper, we discuss the optoelectronic features and potential applicability of the tin-based oxynitride material InSnO2N for photo-conversion processes. Through the use of Density Functional and Many-Body Perturbation Theory, we calculate the electronic and optical properties and analyze their variations between the nonpolar and polar phases. Additionally, we determine the Spectroscopic Limited Maximum Efficiency of InSnO2N, further highlighting its relevance for solar energy conversion processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Maurizia Palummo, Michele Re Fiorentin, Koichi Yamashita, Ivano E. Castelli, Giacomo Giorgi
Summary: In this study, we discuss the optoelectronic properties of a recently proposed tin-based oxynitride material, InSnO2N, for (photo)catalysis and its potential in photoconversion processes. Using Density Functional and Many-Body Perturbation Theory, we calculate the electronic and optical properties and examine their variations from the nonpolar phase to the more stable polar phase. Additionally, we calculate the Spectroscopic Limited Maximum Efficiency and provide empirical evidence of the importance of InSnO2N in solar energy conversion processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Yuan Zhang, Yangchun Tan, Yangda Dong, Liyufeng Dai, Chuanlai Ren, Fengyuan Zhang, Lingping Zeng, Feng An, Changjian Li, Boyuan Huang, Gaokuo Zhong, Jiangyu Li
Summary: The Materials Genome Initiative aims to accelerate the discovery, development, manufacture, and deployment of advanced materials. This study introduces a high-throughput scanning second-harmonic-generation microscope that enables rapid screening and probing of polar materials. The technique is applied to investigate ferroelectrics and demonstrate its high-throughput capabilities using compositional-gradient and thickness-gradient films.
ADVANCED MATERIALS
(2023)
Article
Physics, Applied
Ashfaq Ahmad, Pawel Strak, Konrad Sakowski, Jacek Piechota, Pawel Kempisty, Agata Kaminska, Stanislaw Krukowski
Summary: Ab initio simulations were used to study the properties of GaN/AlN superlattices with different widths for the first time. The results revealed significant differences between polar and nonpolar systems in terms of band diagrams, bandgaps, and oscillator strengths.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Multidisciplinary Sciences
Mohammad Bagheri, Hannu-Pekka Komsa
Summary: Raman spectroscopy is a widely-used non-destructive method for characterizing materials and determining their atomic structure and chemical composition. This study presents an optimized workflow for efficiently calculating Raman spectra using existing material databases. The workflow was validated by comparing the calculated spectra with experimental results, and high-throughput calculations were performed for a large number of materials from various classes, resulting in a comprehensive database of Raman spectra that agree well with experiments.
Article
Chemistry, Physical
Shuang Zhao, Jin-Jin Yang, Yi-Feng Han, Mei-Xia Wu, Mark Croft, Peter W. Stephens, David Walker, Martha Greenblatt, Man-Rong Li
Summary: Polar and magnetic Mn2MnMoO6 material with Ni3TeO6-type structure was synthesized under high pressure and temperature, and its physical properties were investigated. The material exhibits a large spontaneous polarization, multiple magnetic transition points, and strong magnetic frustration factor. The independence of magnetism and dielectric responses is attributed to the high polarization reversal barrier and grain boundary effects.
CHEMISTRY OF MATERIALS
(2022)
Article
Engineering, Mechanical
Wei Wang, Wenhan Zhao, Qiang Ma, Ange Nsilani Kouediatouka, Hui Zhang, Guangneng Dong, Meng Hua, Hon-Yuen Tam
Summary: The interaction between surface texture and lubricants with different properties was investigated in this study. The results indicate that the performance of lubricants on textured surfaces varies depending on their characteristics, with castor oil exhibiting the best tribological properties.
JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME
(2023)
Review
Materials Science, Coatings & Films
Cheng-Tai Kuo, Shih-Chieh Lin, Yi-De Chuang
Summary: Transition metal oxide heterostructure superlattices have attracted attention for their emergent interfacial phenomena. Understanding the mechanisms behind these phenomena requires depth-resolved spectroscopy to study the electronic structure across buried oxide interfaces. This review focuses on the recent applications of standing wave photoemission and resonant inelastic X-ray scattering spectroscopy in studying the depth profiles of electronic structure or carriers around oxide interfaces.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Chemistry, Multidisciplinary
Jiangshan Feng, Yuxiao Jiao, Hui Wang, Xuejie Zhu, Youming Sun, Minyong Du, Yuexian Cao, Dong Yang, Shengzhong (Frank) Liu
Summary: An efficient vacuum deposition approach for perovskite solar cells has been developed, enabling the fabrication of high-quality films on glass and flexible substrates. The optimization of in-vacuum annealing temperature can significantly improve the efficiency of PSCs to 21.32%, the highest value achieved through vacuum deposition, with excellent long-term stability in a solvent-free and air-free environment.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
Article
Biochemical Research Methods
Robert S. Plumb, Giorgis Isaac, Paul D. Rainville, Jason Hill, Lee A. Gethings, Kelly A. Johnson, Joshua Lauterbach, Ian D. Wilson
Summary: The vacuum jacketed column (VJC) technology showed improved resolution, faster analysis, and better peak intensity in lipidomic analysis of plasma extracts compared to traditional UHPLC systems. It increased peak capacity by 66%, reduced peak tailing by up to 34%, and detected 30% more lipids. Additionally, the VJC system resulted in a 2-fold increase in peak intensity and a 22% increase in the number of lipids identified.
JOURNAL OF PROTEOME RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Huishu Yu, Nannan Zhang, Ge Zhou, Jinke Han, Deyuan Li, Lijia Chen
Summary: The atomization process of high-entropy FeCoCrNiMo alloy was tested using electrode induction gas atomization (EIGA) at different powers, pressures, and rotary speeds. Models were built to simulate the physical essence in the metal drop atomization, including surface tension, specific surface energy, cooling rate, and solidification kinetic models. The quantitative relationships between powder particle size and process parameters were determined based on these models. The accuracy of the physical models was validated using the results of particle size and morphology analysis of the powder obtained from EIGA under various process systems.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Analytical
Jun-Hao Wan, Chen Qian, Gang Wu, Xian-Wei Liu
Summary: Label-free imaging of nanoscale targets with intrinsic properties is crucial for unveiling the underlying mechanisms of chemistry, physics, and life science. Plasmonic imaging techniques provide real-time imaging and insights into nanoscale detection and nanocatalysis. In this study, a high-resolution plasmonic imaging method is presented, demonstrating its capability to image various nanomaterials and accurately track the interfacial dynamics of nanoparticles. With the simplicity and capacity for label-free and real-time imaging, this approach serves as a promising platform for characterizing nanomaterials at the single-particle level.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Kazuhiro Hikima, Keisuke Shimizu, Hisao Kiuchi, Yoyo Hinuma, Kota Suzuki, Masaaki Hirayama, Eiichiro Matsubara, Ryoji Kanno
Summary: Operando hard X-ray photoelectron spectroscopy measurements were used to determine the charge-compensation mechanism of Li2MnO3, showing that low-valence oxygen species naturally participate in the redox reactions of lithium-ion batteries. The splitting and formation of the O Is peak is indicative of the valences of oxygen in Li2MnO3, as supported by computational results for a structural transition from O3 to O1.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Shinya Mine, Kah Wei Ting, Lingcong Li, Yoyo Hinuma, Zen Maeno, S. M. A. Hakim Siddiki, Takashi Toyao, Ken-ichi Shimizu
Summary: The activity and stability of supported metal catalysts are influenced by the metal-support interactions (MSIs). This study investigates the MSIs between Re and oxide supports using both experimental and computational approaches. The dispersion of Re on different oxide supports varies, with electronic properties such as the position of the conduction-band minimum and the Fermi energy playing a crucial role. Metal-oxide supports that can accept electrons from Re into their conduction band exhibit a strong MSI, resulting in a high degree of dispersion.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Yoyo Hinuma, Masanori Kohyama, Shingo Tanaka
Summary: This study proposes algorithms for constructing tilt grain boundary models without relying on the coincidence site lattice (CSL). By computationally searching, candidate grain boundary planes for a selected rotation axis are obtained, allowing for systematic treatment of diverse grain boundary systems. Surface-slab supercells with shared two-dimensional lattice are used for feasible computational analysis, and a procedure to obtain a GB-model supercell with alternately stacking these slabs is given. The proposed algorithms enable streamlined generation of both symmetric and asymmetric GB models.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Ken-Ichi Shimizu
Summary: Perovskite oxides with low surface O vacancy formation energy (E-Ovac) exhibit higher catalytic activity, while titanates with high E-Ov(ac) values show lower reactivity in reactions involving O vacancy formation.
Review
Chemistry, Physical
Hiroyuki Hayashi, Atsuto Seko, Isao Tanaka
Summary: A recommender system based on experimental databases is crucial for the discovery of inorganic compounds. This review examines different methods used in the discovery of unknown compounds and demonstrates their effectiveness. By using compositional descriptors or tensor decomposition techniques, predictive performance can be improved, leading to successful synthesis of previously unknown compounds.
NPJ COMPUTATIONAL MATERIALS
(2022)
Correction
Chemistry, Multidisciplinary
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Ken-ichi Shimizu
Article
Chemistry, Physical
Yasuhide Mochizuki, Ha-Jun Sung, Tomoya Gake, Fumiyasu Oba
Summary: An evolutionary algorithm combined with first-principles calculations is used to predict the reconstructed surface structures of nonmetallic perovskite oxides. The study identifies four lowest-energy reconstruction patterns for the (001) surfaces of various perovskite oxides. The results provide general insights into the surface reconstruction and band alignment of these oxides.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Takafumi Yamamoto, Shogo Kawaguchi, Taiki Kosuge, Akira Sugai, Naoki Tsunoda, Yu Kumagai, Kosuke Beppu, Takuya Ohmi, Teppei Nagase, Kotaro Higashi, Kazuo Kato, Kiyofumi Nitta, Tomoya Uruga, Seiji Yamazoe, Fumiyasu Oba, Tsunehiro Tanaka, Masaki Azuma, Saburo Hosokawa
Summary: The reaction pathway of the solid-gas reduction of layered perovskite Sr3Fe2O7-delta was revealed using high-speed time-resolved synchrotron X-ray techniques. The pristine Sr3Fe2O7-delta showed a gradual single-phase structural evolution during reduction, while a nonequilibrium dynamically-disordered phase emerged in the reduction of a Pd-loaded sample before a first-order transition. This change in reaction pathway can be explained by a change in the rate-determining step. The synchrotron X-ray technique has the potential to be applied to other solid-gas reactions for a better understanding and optimization of reactions in solid-state compounds.
Article
Chemistry, Multidisciplinary
Kohei Shinohara, Atsushi Togo, Isao Tanaka
Summary: This paper presents an algorithm for computational crystallography of magnetic materials. It includes the determination of magnetic symmetry operations, identification of magnetic space-group types, transformation to specific settings, and symmetrization of magnetic crystal structures using projection operators.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2023)
Article
Chemistry, Physical
Mengwen Huang, Yosuke Tomimuro, Shinta Miyazaki, Shinya Mine, Takashi Toyao, Yoyo Hinuma, Yasuharu Kanda, Masaaki Kitano, Ken-ichi Shimizu, Zen Maeno
Summary: This study investigates propane metathesis reactions over metal hydrides, with TiH2 showing the highest butane yield. Fully-hydrogenated TiH2 is more active than dehydrogenated TiH and Ti metal. Surface low-valent Ti species on TiH2 are involved in the propane metathesis reaction. This study is the first to observe carbon-carbon bond cleavage and catalytic formation over bulk metal hydrides.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Kohei Tada, Takashi Kawakami, Yoyo Hinuma
Summary: The analysis of the diradical state of functional open-shell molecules is crucial for understanding their properties and reactivity. In this study, the effects of physisorption on the diradical character of p-benzyne on different surfaces were investigated. It was found that physisorption reduces the diradical character, with molecule-surface interactions having the largest impact. Adsorption induces electron delocalisation and intramolecular charge polarisation, leading to a decrease in the occupancy of singly occupied molecular orbitals. The geometry of the surfaces also influences the diradical character.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mengwen Huang, Yosuke Tomimuro, Shinta Miyazaki, Shinya Mine, Takashi Toyao, Yoyo Hinuma, Yasuharu Kanda, Masaaki Kitano, Ken-ichi Shimizu, Zen Maeno
Summary: This study investigated propane metathesis reactions over group 2-5 metal hydrides, with TiH2 showing the highest butane formation. Fully-hydrogenated TiH2 was found to be more active than dehydrogenated TiH and Ti metal. Surface low-valent Ti species on TiH2 were involved in the propane metathesis reaction. This study represents the first example of carbon-carbon bond cleavage and catalytic formation over bulk metal hydrides.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Tomoya Gake, Yu Kumagai, Akira Takahashi, Hidenori Hiramatsu, Fumiyasu Oba
Summary: Layered oxychalcogenide La2CdO2Se2 is a potential n-type transparent conductive material. This study investigates the native defects and extrinsic dopants in La2CdO2Se2 using first-principles calculations. The results show that Cd vacancies and Cd interstitials are the dominant native defects, while Al and Sr dopants introduce carrier compensation effects. The findings provide insight into the defect properties and design principles for transparent conductive materials.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Yong Wang, Stephanie Bruyere, Yu Kumagai, Naoki Tsunoda, Fumiyasu Oba, Jaafar Ghanbaja, Hui Sun, Bo Dai, Jean-Francois Pierson
Summary: A joint experimental and theoretical study reveals the influence of nitrogen doping on the optical and electrical properties of NiO thin films. Nitrogen addition enhances the subgap absorption, and the presence of nitrogen molecules (N-2) in the doped films is identified through electron energy loss spectroscopy.
Article
Chemistry, Physical
Shinya Mine, Takashi Toyao, Yoyo Hinuma, Ken-ichi Shimizu
Summary: Defects play a crucial role in determining the chemical and physical properties of solid materials. Surface defect sites, such as anion vacancies, have been identified as important reaction sites in heterogeneous catalysis. However, the atomic and electronic structures of these defects remain largely unknown. In this Perspective, the authors summarize their recent computational efforts using density functional theory to calculate the formation energies of surface anion vacancies as descriptors of catalytic performance. The study covers a wide range of materials and surfaces and explores the relationships between physicochemical properties and surface defect formation energies. The ultimate goal is to gain fundamental knowledge of surface defect formation and catalytic activity/selectivity in order to design and manipulate ideal catalytic materials/surfaces.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
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)
