Article
Materials Science, Multidisciplinary
Steffen Boetzel, Ilya M. Eremin, Frank Lechermann
Summary: The normal-state transport properties of superconducting infinite-layer nickelates are investigated within an interacting three-orbital model. The thermopower, Hall coefficient, and optical conductivity are modeled within a quasiparticle approximation to the electronic states. The results show qualitative agreement with experimentally available data and provide insights into the multi-orbital nature of these challenging systems.
Article
Automation & Control Systems
Wensheng Gan, Jerry Chun-Wei Lin, Jiexiong Zhang, Philippe Fournier-Viger, Han-Chieh Chao, Philip S. Yu
Summary: High-utility sequential pattern (HUSP) mining is an important topic in knowledge discovery, with applications in various fields. The HUSP-ULL algorithm efficiently mines HUSPs using LQS-tree and UL-list structure, with pruning strategies to reduce search space, outperforming other algorithms.
IEEE TRANSACTIONS ON CYBERNETICS
(2021)
Article
Chemistry, Physical
Yuhong Li, Linye Zhu, Jie Shi, Yali Dou, Su Li, Renjie You, Shuang Zhang, Xiaowei Miao, Shaojun Shi, Hongmei Ji, Gang Yang
Summary: Super-hydrophilic microporous biochar materials are prepared from pomelo peel using zinc nitrate and urea as activators, porogens, and nitrogen sources. The materials have abundant micropores and high N and O doping content, leading to super-hydrophilicity and excellent charge storage capabilities. The material exhibits high and durable specific capacitance, with good capacitance retention even after cycling over 25,000 times at high current densities.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Boyang Zhao, Md Shafkat Bin Hoque, Gwan Yeong Jung, Hongyan Mei, Shantanu Singh, Guodong Ren, Milena Milich, Qinai Zhao, Nan Wang, Huandong Chen, Shanyuan Niu, Sang-Jun Lee, Cheng-Tai Kuo, Jun-Sik Lee, John A. Tomko, Han Wang, Mikhail A. Kats, Rohan Mishra, Patrick E. Hopkins, Jayakanth Ravichandran
Summary: Low-dimensional materials, such as chain-like or layered structures, exhibit significant anisotropic electrical, optical, and thermal properties. BaTiS3 (BTS), a material with a chain-like structure, has been found to possess giant in-plane optical anisotropy and glass-like thermal conductivity. By characterizing BTS crystals with different orientations, it is revealed that BTS has strong optical and thermal anisotropy.
CHEMISTRY OF MATERIALS
(2022)
Article
Engineering, Multidisciplinary
Damla Oguz, Fatih Soygazi
Summary: Association rule mining and logical rule mining aim to discover interesting relationships based on data or knowledge. Association rule mining identifies relationships by item occurrence, while logical rule mining determines relationships based on logical relationships between atoms. Confidence is the most widely used measure in association rule mining, but it may not be sufficient for filtering negatively associated relationships. Logical rule mining has gained importance for reasoning and identifying errors in knowledge bases. However, there are few measures for logical rule mining, and current measures do not consider quasi-functions that can drastically affect rule interestingness.
ENGINEERING SCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL-JESTECH
(2023)
Article
Multidisciplinary Sciences
Bo Gyu Jang, Garam Han, Ina Park, Dongwook Kim, Yoon Young Koh, Yeongkwan Kim, Wonshik Kyung, Hyeong-Do Kim, Cheng-Maw Cheng, Ku-Ding Tsuei, Kyung Dong Lee, Namjung Hur, Ji Hoon Shim, Changyoung Kim, Gabriel Kotliar
Summary: This study reports the observation of a kink structure in the low energy dispersion of NiS2-xSex, which is confirmed to originate from Hund's coupling. The deviation from Fermi liquid behavior in the electron self-energy leads to the kink feature at low energy scale, directly related to the coherence-incoherence crossover temperature.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Sandra M. Ciborowski, Abhishek Mitra, Rachel M. Harris, Gaoxiang Liu, Prachi Sharma, Navneet Khetrapal, Moritz Blankenhorn, Laura Gagliardi, Kit H. Bowen
Summary: The study presents the anion photoelectron spectrum of U-2(-) for the first time and elucidates the nature of metal-metal bonding in U-2 and U-2(-) through electronic structure calculations and experimental data.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Robert Haverkamp, Stefan Neppl, Alexander Foehlisch
Summary: Black phosphorus is a two-dimensional material with unique structural characteristics, which affects the electronic transport and local electronic processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Muhammad Shakil Shah, Fareeha Yasmeen, Syeda Rabia Ejaz, Rabia Yasmin Khosa, Muhammad Imran, Mohammed A. Assiri, Imtiaz Ahmad, Naseeb Ahmad, Abdul Rauf Khan, Hafiz Muhammad Tahir Farid
Summary: The magnetic and metallic properties of the magnesium-rich intermetallic compound NdNiMg15 were studied, with the metallic nature attributed to Nd 4f electrons. The compound exhibits stability in the G-type antiferromagnetic phase and could potentially be used in magnetic probes.
JOURNAL OF ELECTRONIC MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
C. Y. Wu, X. L. Li, J. C. Han, H. R. Gong, S. F. Zhou
Summary: Combining first-principles calculations and Boltzmann transport theory, this study comparatively investigated the thermoelectric properties of square/octagon (s/o)-bismuth monolayer. The results show that s/o-bismuth monolayer exhibits better thermoelectric properties compared to beta-bismuth monolayer due to lower lattice thermal conductivity and weakened electron-phonon coupling. Phonon frequency and group velocity are found to play important roles in determining the lattice thermal conductivity of s/o-bismuth monolayer, while the Seebeck coefficient and figure of merit are higher than those of beta-bismuth monolayer.
Article
Chemistry, Multidisciplinary
Hao Chen, Junyi Zhu, Yang Cao, Jinquan Wei, Bocheng Lv, Qianqian Hu, Jia-lin Sun
Summary: This paper proposes the use of cesium tungsten bronze (CsxWO3) nanomaterials, known for their strong infrared absorption and excellent photothermal conversion properties, to decorate a CNT film for construction of a CsxWO3-CNT composite film photodetector. Compared to CNT-based film photodetectors, this composite film photodetector shows significantly enhanced broadband photoresponse with an average increase in responsivity of 400% and an average increase in specific detectivity of 549%, demonstrating a new concept for high-performance broadband photodetector design.
Article
Chemistry, Physical
Long Ma, Wencong Shi, Lilia M. Woods
Summary: In this study, we investigate the electronic and phonon properties of I-II2-III-VI4 systems using first principles simulations. We identify the unique properties associated with the structural and atomic diversity, and predict the electronic and thermal transport in these materials by studying the structure-property relations of electronic and phonon band structures. Moreover, we identify the property trends related to the average atomic number and mass dissimilarities.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Edi Suprayoga, Witha B. K. Putri, Kunchit Singsoog, Supasit Paengson, Muhammad Y. Hanna, Ahmad R. T. Nugraha, Dicky R. Munazat, Budhy Kurniawan, Muhammad Nurhuda, Tosawat Seetawan, Eddwi H. Hasdeo
Summary: The study shows that Bi doping can improve the electron and phonon transport properties of CaMnO3, restoring its behavior to that of ordinary metals. Bi doping also significantly enhances the thermoelectric performance of the material.
MATERIALS RESEARCH BULLETIN
(2021)
Article
Chemistry, Multidisciplinary
Zhiwen Pan, Jan Dellith, Lothar Wondraczek
Summary: In this study, the concept of genes as fictive chemical entities with a characteristic stoichiometry is used to describe the relationships between structure and ionic conductivity in polyionic glasses. Strong linear component analysis (SLCA) is employed to optimize the selection of essential genes from all possible combinations of elements, and family trees and matrix rotation analysis are used for filtering. The structural interpretations are also compared with spectroscopic experiments for validation.
Editorial Material
Multidisciplinary Sciences
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Adam Fekete, James Kermode, Christoph T. Koch, Markus Kuehbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Joerg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Woell, Matthias Scheffler
Summary: This paper presents the need for data sharing and repurposing in materials science and the importance of implementing the FAIR data principles. It focuses mainly on the FAIRification of computational materials science data and discusses the challenges related to experimental data and materials science ontologies.
Article
Chemistry, Physical
Bao-Tian Wang, Petros Souvatzis, Olle Eriksson, Ping Zhang
JOURNAL OF CHEMICAL PHYSICS
(2015)
Review
Physics, Condensed Matter
Corina Etz, Lars Bergqvist, Anders Bergman, Andrea Taroni, Olle Eriksson
JOURNAL OF PHYSICS-CONDENSED MATTER
(2015)
Article
Materials Science, Multidisciplinary
V. Kocevski, O. Eriksson, J. Rusz
Article
Multidisciplinary Sciences
Robert Johansson, Rajeev Ahuja, Olle Eriksson, Bjorgvin Hjorvarsson, Ralph H. Scheicher
SCIENTIFIC REPORTS
(2015)
Article
Spectroscopy
S. K. Panda, I. Di Marco, A. Delin, O. Eriksson
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2016)
Article
Chemistry, Physical
Iulia Emilia Brumboiu, Roberta Totani, Monica de Simone, Marcello Coreno, Cesare Grazioli, Luca Lozzi, Heike C. Herper, Biplab Sanyal, Olle Erikssont, Carla Puglia, Barbara Brena
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Physics, Condensed Matter
G. E. Grechnev, A. S. Panfilov, A. V. Fedorchenko, A. A. Lyogenkaya, I. P. Zhuravleva, D. A. Chareev, A. N. Nekrasov, E. S. Mitrofanova, O. S. Volkova, A. N. Vasiliev, O. Eriksson
JOURNAL OF PHYSICS-CONDENSED MATTER
(2014)
Article
Physics, Condensed Matter
R. N. Igarashi, M. M. Bezerra Neto, L. T. F. Eleno, A. Bergman, A. B. Klautau, O. Eriksson, H. M. Petrilli
JOURNAL OF PHYSICS-CONDENSED MATTER
(2014)
Article
Physics, Multidisciplinary
S. K. Panda, P. Thunstrom, I. Di Marco, J. Schott, A. Delin, I. Dasgupta, O. Eriksson, D. D. Sarma
NEW JOURNAL OF PHYSICS
(2014)
Article
Materials Science, Multidisciplinary
E. K. Delczeg-Czirjak, M. Pereiro, L. Bergqvist, Y. O. Kvashnin, I. Di Marco, Guijiang Li, L. Vitos, O. Eriksson
Article
Materials Science, Multidisciplinary
E. K. Delczeg-Czirjak, A. Edstrom, M. Werwinski, J. Rusz, N. V. Skorodumova, L. Vitos, O. Eriksson
Article
Materials Science, Multidisciplinary
D. Klar, S. Bhandary, A. Candini, L. Joly, P. Ohresser, S. Klyatskaya, M. Schleberger, M. Ruben, M. Affronte, O. Eriksson, B. Sanyal, H. Wende
Article
Chemistry, Multidisciplinary
Ferdaous Ben Romdhane, Ovidiu Cretu, Lamjed Debbichi, Olle Eriksson, Sebastien Lebegue, Florian Banhart
Proceedings Paper
Energy & Fuels
O. Eriksson, K. Nilsson, S-P Breton, S. Ivanell
WAKE CONFERENCE 2015
(2015)
Proceedings Paper
Energy & Fuels
O. Eriksson, J. Lindvall, S-P Breton, S. Ivanell
WAKE CONFERENCE 2015
(2015)
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)