Article
Materials Science, Multidisciplinary
Nabeel Anwar, Robert M. Harker, Mark T. Storr, Marco Molinari, Chris-Kriton Skylaris
Summary: CeO2 (ceria) is a vital material in solid oxide fuel cells and catalysis, and its defect chemistry has been revised using DFT+U calculations. The ground state of an oxygen vacancy is associated with two neighbouring reduced cerium sites, while a cerium vacancy is the least favourable defect. Displacing an oxygen interstitial defect leads to the formation of a stable peroxide species. The energetic ordering of Schottky defects is affected by the size of the supercell, with S<111> being more favourable than S<110> for larger simulation cells.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Raphael da Silva Alvim, Itamar Borges Jr., Rita Maria Brito Alves, Rodrigo B. Capaz, Alexandre Amaral Leitao
Summary: The effects of charged defects at the MgO/Ag interface have been investigated, showing that negative charges decrease the metal work function and result in stronger adsorption of polar molecules at oxygen sites. These findings provide insights into more efficient pathways for CO2 conversion catalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Hanhwi Jang, Michael Y. Toriyama, Stanley Abbey, Brakowaa Frimpong, James P. Male, G. Jeffrey Snyder, Yeon Sik Jung, Min-Wook Oh
Summary: This study investigates the effect of cation disordering on electronic properties in multinary cubic compounds. Using density functional theory calculations and in situ Raman spectroscopy, it is demonstrated that Bi-Ag charged antisite defects facilitate cation disordering and act as principal donor defects controlling the electronic properties.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Seongmin Jin, Hyukjun Byun, Chang-Ha Lee
Summary: Tuning the properties of metal oxides is crucial for enhancing the activity of metal oxide-supported catalysts. By introducing abundant defects into MgO, its limited reducibility can be overcome, leading to increased catalytic activity. Increasing the MgO content and temperature significantly promotes the reconstruction of active surface oxygen, demonstrating the feasibility of using nonreducible MgO as an active support for reactions where redox properties are important.
JOURNAL OF CATALYSIS
(2021)
Article
Nanoscience & Nanotechnology
Palvan Seyidov, Joel B. Varley, Ymir Kalmann Frodason, Detlef Klimm, Lasse Vines, Zbigniew Galazka, Ta-Shun Chou, Andreas Popp, Klaus Irmscher, Andreas Fiedler
Summary: The thermal stability of different Schottky contacts (Au, Pt, and Ni) on (100) beta-Ga2O3 single crystals grown by the Czochralski method is investigated. The contact-dependent defect levels and behavior changes during temperature cycling were observed.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Engineering, Mechanical
Ya Wang, Ying Xu, Ping Zhou, Wuyin Jin
Summary: Continuous oscillation in nonlinear circuits relies on stable exchange and propagation of field energy between different branch circuits. When the dynamics of these nonlinear circuits are defined by nonlinear oscillators, an equivalent Hamilton energy function is considered as sole Lyapunov function and can be used to predict the attractor stability and transition in oscillatory states. Excessive energy accumulation may induce rapid shift of physical parameter for electric component and similar shape deformation in biological tissue.
NONLINEAR DYNAMICS
(2023)
Article
Chemistry, Physical
Daniel Vidal, Guy Hillel, Itzhak Edry, Malki Pinkas, David Fuks, Louisa Meshi
Summary: This study presents a first step towards controlling the formation of antiphase boundaries (APBs) in B2 structures in the Al-Co-Cr-Fe-Ni system. The study found that the AlFe binary system is the most probable to form APBs, and alloying with chromium and nickel further promotes their formation. Additionally, the study proposes an interesting aspect of promoting the formation of APBs based on the relationship between temperature and disorder.
Review
Green & Sustainable Science & Technology
Yangsen Xu, Xuehua Liu, Ning Cao, Xi Xu, Lei Bi
Summary: This paper introduces the latest progress in using defects such as oxygen, nitrogen, sulfur, and carbon to enhance catalytic performance in nitrogen reduction reaction, and points out the future direction of defect engineering design for NRR catalysts.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2021)
Article
Materials Science, Multidisciplinary
A. Yilmaz, K. Traka, S. Pletincx, T. Hauffman, J. Sietsma, Y. Gonzalez-Garcia
Summary: The study revealed higher microstructural defect density on cold-rolled samples, leading to decreased barrier properties of passive films. The increase in microstructural defects was found to result in a lower relative quantity of protective gamma-Fe2O3 in passive films.
Article
Materials Science, Multidisciplinary
Ankit Roy, Prashant Singh, Ganesh Balasubramanian, Duane D. Johnson
Summary: This study investigates the stability and diffusion barriers of vacancies in high-temperature alloys using density-functional theory and finds that local lattice distortion caused by charge-transfer between neighboring atoms in different chemical environments strongly affects the stability and barriers. The study suggests that (Ti, Zr) elements are more likely to diffuse than (Mo, W) elements under irradiation, indicating the potential for controlling material degradation through tuning the composition of alloying elements.
Article
Chemistry, Physical
Hai-Qing Xie, Kai-Yue Cui, Xi-Ya Cai, Zhi-Qiang Fan, Dan Wu
Summary: This study investigates the characteristics of metal-semiconductor-metal structures with symmetrical and asymmetrical Schottky contacts using two-dimensional SiC material as the channel and four different metal materials as electrodes. The study examines various properties such as transmission spectra, current-voltage characteristics, local density of states, rectification ratio, current-temperature characteristics, and negative differential thermoelectric resistance. The results show that asymmetrical metal electrode structures exhibit excellent rectification characteristics, with the optimal rectification ratio achieved using Pd and Au as electrodes. Additionally, temperature-dependent thermionic excitation transport has a significant impact on the rectification properties of the devices. One key finding is the generation of negative differential thermoelectric resistance in the Pd-SiC-Au devices when a temperature difference is applied without external bias voltage. These findings provide valuable theoretical references for the design of transistors and other devices based on 2D SiC material.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Yuanting Huang, Xiaodong Xu, Jianqun Yang, Xueqiang Yu, Yadong Wei, Tao Ying, Zhongli Liu, Yuhang Jing, Weiqi Li, Xingji Li
Summary: Using the first-principles method, various intrinsic defects in p-Ga2O3 are systematically investigated, and it is demonstrated that most defects are likely easier to form under Ga-rich chemical conditions. Some defects are found to be related to experimental observed levels. These findings provide important insights into the radiation damage and degradation of p-Ga2O3 devices.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Anton S. Konopatsky, Denis V. Leybo, Vladislava V. Kalinina, Igor L. Zilberberg, Liubov Yu. Antipina, Pavel B. Sorokin, Dmitry V. Shtansky
Summary: Through defect engineering and polyol synthesis, silver and MgO nanoparticles supported on defective h-BN support with high catalytic activity were obtained. The enhanced catalytic activity of Ag/MgO/h-BN materials is attributed to the synergistic effect of h-BN surface defects, ultrafine Ag and MgO nanoparticles anchored at the defect edges, and MgO/Ag heterostructures.
Article
Physics, Condensed Matter
Julian Juan, Luciana Fernandez-Werner, Pablo Bechthold, Julian Villarreal, Francisco Gaztanaga, Paula Jasen, Ricardo Faccio, Estela A. Gonzalez
Summary: This study investigated the adsorption of Li ions on a silicene surface using first principle calculations. The adsorption energies, electronic structures, and charge density differences were analyzed for different silicene configurations. The effects of defects and doping on the quantum capacity of silicene were also studied.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Longfeng Zhao, Tingyu Liu, Hao Hu, Jiachen Zhu
Summary: The impact of Ca substitution at K sites on the electrical structures and optical characteristics of KH2PO4 crystals was investigated using first-principles method. The study found that defect CaKGreekano teleia is the easiest to form, and Ca-induced defect energy levels affect the bandgap and conduction band bottom position.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Brian Puchala, John C. Thomas, Anirudh Raju Natarajan, Jon Gabriel Goiri, Sesha Sai Behara, Jonas L. Kaufman, Anton Van der Ven
Summary: CASM is a software package for first-principles based studies of crystalline materials, allowing for the treatment of coupled chemical, mechanical, vibrational, and magnetic degrees of freedom. It utilizes the symmetry of the parent crystal structure to generate derivative structures for exploring the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and integrates machine learning methods for fitting expansion coefficients to first-principle calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Jingrui Wei, Ben Blaiszik, Aristana Scourtas, Dane Morgan, Paul M. Voyles
Summary: The information content of atomic-resolution STEM images can be summarized by a few parameters, with column position being the most significant. Neural networks have been used to automatically locate atomic columns in STEM images, resulting in numerous NN models and training datasets. In this study, a benchmark dataset of simulated and experimental STEM images was developed to evaluate the performance of recent NN models for atom location. The models showed high performance for images of varying quality and crystal lattices. However, they performed poorly for images outside the training data, such as interfaces with large difference in background intensity. The benchmark dataset and models are available through the Foundry service.
MICROSCOPY AND MICROANALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Jun Meng, Mehrdad Abbasi, Yutao Dong, Corey Carlos, Xudong Wang, Jinwoo Hwang, Dane Morgan
Summary: This study characterized the structural and electronic properties of a-TiO2 thin films grown on Si by ALD, revealing the medium-range ordering in the film and establishing a realistic atomic model. Additionally, an improved multi-objective optimization package, StructOpt, was provided for structure determination of complex materials.
Article
Engineering, Electrical & Electronic
Lin Lin, Ryan Jacobs, Dane Morgan, John Booske
Summary: Recent experiments on the perovskite oxide SrVO3 demonstrate the potential for achieving low work functions using surface dipoles on polar perovskites. Additional density functional theory calculations suggest that many other perovskites, including BaMoO3, may also exhibit low work function. In this study, the thermionic emission behavior of BaMoO3 was investigated, showing a temperature limited emission current density that increases and saturates with increasing voltage. The material exhibits an overall effective work function comparable to LaB6, but higher than the lowest work function predicted by DFT. The discrepancy is attributed to patch field effects caused by nanoscale features on individual surface facets. BaMoO3 also exhibits some instability at high temperatures, but shows comparable emission behavior to LaB6 at temperatures below 1200 degrees C, making it a potential vacuum electron source for applications such as electron microscopes and electron beam writers.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Engineering, Electrical & Electronic
Dongzheng Chen, Ryan Jacobs, Dane Morgan, John Booske
Summary: In the study of thermionic electron emission, the shape of the Miram curve knee, which represents the transition between the exponential region and the saturated emission regions, plays a crucial role in evaluating the quality of thermionic vacuum cathodes. This research provides a comprehensive understanding of the physical factors, including the space charge effect and the patch field effect, that determine the shape of the knee. By using a model system with a periodic, equal-width striped work function distribution, the study illustrates how these physical effects restrict the emission current density near the Miram curve knee. The results identify three key physical parameters that significantly impact the shape of the Miram curve, providing new insights for the design of thermionic cathodes in vacuum electronic devices.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Materials Science, Multidisciplinary
Jianqi Xi, Yeqi Shi, Vitaly Pronskikh, Frederique Pellemoine, Dane Morgan, Izabela Szlufarska
Summary: Using atomistic simulations, we investigated the behavior of helium bubbles in beryllium, focusing on their shape, stability, and diffusivity. We found that helium bubbles become unstable and change shape through plastic deformation when the helium-vacancy ratio exceeds 1.25. The dominant diffusion mechanism of helium bubbles changes from surface diffusion to volume diffusion at around 900 K. The results provide valuable insights into the microstructural evolution and properties of irradiated materials.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Yves A. Mantz, Yueh-Lin Lee
Summary: In this study, the first examination of the first six cubic LaMnO3 high-index surfaces ((210), (211), (221), (310), (311), and (320)) is conducted. The surface energies of unrelaxed and relaxed surface models are computed to determine their stability. The (210), (320), (211), and (221) surfaces are found to be more stable compared to the low-index (011) and (111) surfaces. Additionally, a phase change is observed in the (310) and (311) surfaces, making it difficult to determine their relaxed surface energies.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Multidisciplinary Sciences
Yutao Dong, Mehrdad Abbasi, Jun Meng, Lazarus German, Corey Carlos, Jun Li, Ziyi Zhang, Dane Morgan, Jinwoo Hwang, Xudong Wang
Summary: Amorphous titanium dioxide (TiO2) film coating by atomic layer deposition (ALD) is a promising strategy to extend the photoelectrode lifetime for solar fuel generation. In this work, it is revealed that residual chlorine (Cl) ligands are detrimental to the silicon (Si) photoanode lifetime. Post-ALD in-situ water treatment effectively improves the film stoichiometry and preserves the amorphous phase, leading to a substantially improved lifetime for the protected Si photoanode.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Lung-Hsin Tu, Ngoc Thanh Thuy Tran, Shih-Kang Lin, Chih-Huang Lai
Summary: In this study, a band-grading structure is demonstrated by combining Ag-front and Ga-back grading in selenized (Ag,Cu)(In,Ga)Se-2 (ACIGSe) absorbers with a properly designed precursor structure, which effectively improves the open-circuit voltage and reduces interface recombination. The use of K-doped CuGa precursor material addresses the issue of reduced carrier density caused by Ag addition. The resulting ACIGSe solar cell achieves an efficiency of over 19%, the highest efficiency by post-selenization with an elemental Se source.
ADVANCED ENERGY MATERIALS
(2023)
Article
Multidisciplinary Sciences
Ryan Jacobs, Priyam Patki, Matthew J. Lynch, Steven Chen, Dane Morgan, Kevin G. Field
Summary: Accurate quantification of nanoscale cavities in irradiated alloys is achieved using the Mask R-CNN model, which provides insights into alloy performance and swelling metrics. The model demonstrates good performance in terms of statistical and materials property-centric evaluations, enabling accurate assessments of swelling in alloys.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Ngoc Thanh Thuy Tran, Che-an Lin, Shih-kang Lin
Summary: In this study, systematic first-principles calculations were performed to reveal the structural, oxidation, and phase stability of Ni-rich NMC during delithiation. The competing phases of Ni-rich NMC at various states of charge were reported for the first time. Compounds with spinel and rock salt structures formed during delithiation, and oxygen evolution occurred at highly delithiated states, contributing to capacity fading and surface crack formation. The thermodynamic foundation of doping and oxidation state gradient-based core-shell strategies for resolving the instability and enhancing the capacity retention of Ni-rich NMC layered oxides was also outlined.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
Shao-yu Yen, Hideyuki Murakami, Shih-kang Lin
Summary: Superalloys are widely used in power plants and turbine engines due to their superior mechanical performance and oxidation resistance at high temperatures. Refractory high-entropy superalloys (RSAs) have attracted attention as potential candidates for novel alloy development due to their multi-principal refractory element-based composition. A coherent precipitate-strengthened Al-Co-Cr-Mo-Ti RSA with a desired microstructure was designed, fabricated, and characterized. The developed coherent bcc/B2 RSA exhibits high hardness-to-density ratio.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Ziyi Zhang, Maciej P. Polak, Corey Carlos, Yutao Dong, Dane Morgan, Xudong Wang
Summary: Two-dimensional ferromagnetic materials with strong room-temperature ferromagnetism have been synthesized using an ionic layer epitaxy strategy. The ferromagnetic strength of the NiOOH nanosheets can be controlled by adjusting the surfactant monolayer density and annealing process, offering a promising pathway for achieving strong ferromagnetism in two-dimensional materials for spintronic applications.
Article
Quantum Science & Technology
Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao, Yuhua Duan
Summary: Studying the chemical absorption of CO2 by amine-based solvents is crucial for solving global warming. This study uses quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model-NH3, showcasing the applications of quantum computing in CO2 capture reactions.
AVS QUANTUM SCIENCE
(2023)
Article
Materials Science, Ceramics
Che-an Lin, Martin Ihrig, Kuan-chen Kung, Hsiang-ching Chen, Walter Sebastian Scheld, Ruijie Ye, Martin Finsterbusch, Olivier Guillon, Shih-kang Lin
Summary: Ceramic solid-state Li batteries offer promising electrochemical properties, but device integration is hindered by high sintering temperatures. Advanced sintering techniques can overcome thermal stability challenges by lowering the sintering temperature. However, low-temperature sintering leads to surface impurities.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(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)