Article
Materials Science, Multidisciplinary
Mengqi Liu, Weijin Chen, Guangwei Hu, Shanhui Fan, Demetrios N. Christodoulides, Changying Zhao, Cheng-Wei Qiu
Summary: Perfect absorbers that can completely absorb all incoming energy have been extensively studied and found to be associated with topological spectral phase singularities (SPS). The order of the topological invariant depends on the number of degenerate outgoing channels. By examining mirror-backed and all-dielectric structures, the generation, evolution, and annihilation of SPSs with different orders are revealed. A strategy based on charge conservation of SPSs has been established to design dual-band perfect absorbers. These findings highlight the topological origin of perfect absorption and its potential applications in biosensing, topological metasurfaces, and micro/nano thermal radiation.
Article
Materials Science, Multidisciplinary
Jun Zhu, Changsong Wu, Yihong Ren
Summary: The study proposed a metamaterial absorber composed of graphene, and demonstrated that dynamic tuning of the absorption range and absorption bandwidth could be achieved by adjusting the Fermi level of the graphene. This has theoretical and engineering significance in the domains of thermal photo-voltaics, solar cells, and sensors.
RESULTS IN PHYSICS
(2021)
Article
Telecommunications
Khalid Saeed Lateef Al-Badri
Summary: Metamaterial absorbers are artificial materials with unique electromagnetic properties, widely used in various fields such as medical, image processing, and invisibility cloak. This study presents a novel design of a perfect absorber capable of absorbing signals at a rate of 90.00%, demonstrating its suitability for practical applications.
WIRELESS PERSONAL COMMUNICATIONS
(2021)
Article
Engineering, Electrical & Electronic
Zhen Tan, Jianjia Yi, Qiang Cheng, Shah Nawaz Burokur
Summary: This article proposes an analytical design methodology for different kinds of perfect absorbers (PAs) based on metagratings (MGs). By choosing the period of the MG to ensure only the 0th order diffraction mode, the specific load impedance density is controlled to achieve destructive interference of specular reflection and 0th mode diffraction, thereby realizing perfect wave absorption.
IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION
(2023)
Article
Materials Science, Multidisciplinary
Yuanlin Jia, Huaiyuan Yin, Huawei Yao, Junqiao Wang, Chunzhen Fan
Summary: A graphene-based metal-insulator-metal metamaterial was studied to achieve an active and adjustable multi-band perfect absorber. By breaking the symmetry of T-shaped cavities, a transition from dual-band to tri-band absorption was observed.
RESULTS IN PHYSICS
(2021)
Article
Optics
Yu Cheng, Qichao Gao, Ming Chen, Shijie Deng, Houquan Liu, Chuanxin Teng, Hongyan Yang, Hongchang Deng, Libo Yuan
Summary: A vanadium dioxide-based ultrawideband metamaterial perfect absorber is proposed, achieving over 95% absorption of vertically incident electromagnetic waves in the range of 3.50 to 10 THz. The absorption intensity can be dynamically adjusted by varying the conductivity of VO2. The absorber's properties, including polarization angle and incidence angle insensitivity, make it suitable for applications in optical switching, electromagnetic stealth, and sensing.
OPTICAL ENGINEERING
(2023)
Article
Materials Science, Multidisciplinary
Lewis K. Piper, H. Johnson Singh, Jonathan R. C. Woods, Kai Sun, Otto L. Muskens, Vasilis Apostolopoulos
Summary: This study demonstrates a mechanically tunable metasurface perfect absorber that allows precise control over perfect absorption conditions by adjusting the length of the microcavity, achieving significant extinction in the terahertz range.
ADVANCED PHOTONICS RESEARCH
(2021)
Article
Optics
Qiang Li, Haolong Tang, Yi Zhao, Hai Liu, Zhenfeng Shen, Tongtong Wang, Haigui Yang, Xiaoyi Wang, Yan Gong, Jinsong Gao
Summary: In this paper, a triple layer structure consisting of a bottom silver layer, thin silicon oxide space layer, and ultrathin semiconductor silicon film with a nano hole array was proposed. The structure achieved three absorption peaks with narrow band, which could be easily controlled by adjusting the structural parameters. The physical mechanism behind the structure was clarified through simulation, and a low-cost method was used for fabrication. The work holds significance for fields such as infrared sensors, plasmonic filters, and hyperspectral imaging.
Article
Chemistry, Multidisciplinary
Gui Jin, Tianle Zhou, Bin Tang
Summary: In this work, we theoretically propose an anisotropic metamaterial absorber composed of alpha-MoO3 rings and dielectric layer, and investigate the influence of geometric parameters on its optical absorption performance. The designed absorber exhibits ultra-narrowband perfect absorption for specific polarizations in the visible light region and shows excellent angular tolerance for oblique incidence. Furthermore, by adjusting the thickness of the dielectric layer, the single-band perfect absorption can be extended to multi-band perfect absorption. These findings have potential applications in the design of anisotropic optical devices with tunable spectrum and selective polarization in the visible light region.
Article
Optics
Xing Huang, Tao Wang, Ruoqin Yan, Xiaoyun Jiang, Xinzhao Yue, Lu Wang
Summary: A ultra-narrow-bandwidth near-infrared perfect plasmonic absorber with ultra-high absorption and ultra-narrow bandwidth has been designed and analyzed for a refractive index sensor. This absorber can be widely applied in fields such as photodetectors, biosensors, and chemical molecule detection due to its excellent sensing properties.
Article
Materials Science, Multidisciplinary
Pingsheng Zhang, Kaipeng Qin, Xin-Hua Deng, Hongfei Liu, Jiren Yuan
Summary: In this paper, a dynamically tunable ultra-broadband metamaterial perfect absorber (MPA) containing vanadium dioxide (VO2) is proposed and verified. The simulation results show that the MPA can achieve more than 90% absorption in the ultra-wideband range of 4.5-10 THz, and more than 99% perfect absorption in the wideband range of 5.5-8.3 THz. By adjusting the conductivity of VO2 through changing the temperature, one can continuously adjust the absorption of the proposed MPA from 16 to 100%.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Chemistry, Physical
Mahdi Rashki, Mohammad Reza Rakhshani
Summary: In this work, an adjustable perfect absorber metamaterial based on vanadium dioxide (VO2) was designed and theoretically investigated. By controlling the electrical conductivity of VO2, the absorption can be continuously adjusted from 3.92% to 100%. Compared to other published VO2-based terahertz absorbers, this absorber offers a wider bandwidth and flexibility in selecting perfect absorption in the frequency range of 6.5 to 7.90 Thz. Experimental validation was achieved through various physical approaches, and the influence of structure parameters on the absorption spectrum was also investigated. This THz perfect absorber holds great potential for applications such as photochemical energy absorption, modulation, sensing, cloaking, and stealth devices.
Article
Optics
Yan Wang, Yanqing Qiu, Yingping Zhang, Tingting Lang, Fengjie Zhu
Summary: In this study, a perfect metamaterial absorber (PMMA) based on an indium antimonide temperature-sensitive material is designed and investigated in the terahertz region. It shows ideal narrow-band absorption properties with polarization-insensitive and wide-angle absorption. The numerical simulation results demonstrate that the proposed PMMA can function as a temperature sensor with a sensitivity of 21.9 GHz/K. By adding a graphene layer, the temperature sensitivity is increased to 24.4 GHz/K. Due to its excellent performance, the proposed PMMA has potential applications in thermal sensing, detection, and switching.
Article
Engineering, Electrical & Electronic
Xingfang Luo, Peiwen Xiang, Heming Yu, Shan Huang, Ting Yu, Yuan-Feng Zhu
Summary: In this research, a terahertz metamaterials broadband perfect absorber based on MoS2 is proposed. By introducing fillet MoS2 metamaterial structure, the absorber achieves nearly perfect absorption performance in a specific frequency range, providing important applications for terahertz modulation equipment.
IEEE PHOTONICS TECHNOLOGY LETTERS
(2022)
Article
Engineering, Electrical & Electronic
A. Beheshti Asl, D. Pourkhalil, A. Rostami, H. Mirtaghioglu
Summary: The proposed metamaterial absorber based on graphene can adjust its center frequency by changing the chemical potential of graphene, and increase the bandwidth by adding more cylinders in the unit cell. The absorber's frequency response is wider and the center frequency is adjustable by increasing the number of graphene layers.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2021)
Article
Chemistry, Multidisciplinary
Suhan Son, Youjin Lee, Jae Ha Kim, Beom Hyun Kim, Chaebin Kim, Woongki Na, Hwiin Ju, Sudong Park, Abhishek Nag, Ke-Jin Zhou, Young-Woo Son, Hyeongdo Kim, Woo-Suk Noh, Jae-Hoon Park, Jong Seok Lee, Hyeonsik Cheong, Jae Hoon Kim, Je-Geun Park
Summary: Magnetic excitons in multiferroic NiI2 are controlled by the broken inversion symmetry, resulting in an ultrasharp optical exciton peak based on quantum entanglement between Zhang-Rice triplets and Zhang-Rice singlets.
ADVANCED MATERIALS
(2022)
Letter
Oncology
Sang-Hyuk Jung, Dokyoon Kim, Ji Won Park
BRITISH JOURNAL OF CANCER
(2022)
Article
Oncology
Saule Khamzina, Jongoh Lee, Seung-Bum Ryoo, Min Jung Kim, Ji Won Park, Hyun-Cheol Kang, Eui Kyu Chie, Dae-Won Lee, Sae-Won Han, Tae-You Kim, Seung-Yong Jeong, Kyu Joo Park
Summary: The interval between neoadjuvant chemoradiotherapy (nCRT) and surgery has been debated for its impact on oncological outcomes and postoperative complications. This study found that performing surgery >8 weeks after nCRT can increase tumor regression, but it does not significantly affect oncological outcomes and postoperative complications compared to surgery conducted at 6-8 weeks after nCRT.
JOURNAL OF SURGICAL ONCOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Chia-Hao Lee, Huije Ryu, Gillian Nolan, Yichao Zhang, Yangjin Lee, Siwon Oh, Hyeonsik Cheong, Kenji Watanabe, Takashi Taniguchi, Kwanpyo Kim, Gwan-Hyoung Lee, Pinshane Y. Huang
Summary: This study investigates the phase transition mechanisms of 2D molybdenum ditelluride (MoTe2) materials and demonstrates the creation of lateral 2H-Td interfaces using laser irradiation. By using in situ heating in a transmission electron microscope (TEM), the researchers observe the phase transitions from micro-to atomic scales and find that the Td-to-2H phase transition initiates at phase boundaries at low temperatures and propagates anisotropically. The study also presents a fully reversible 2H- Td-2H phase transition cycle and provides insights for fabricating 2D heterophase devices with atomically sharp and coherent interfaces.
Article
Chemistry, Multidisciplinary
Huije Ryu, Yunah Lee, Jae Hwan Jeong, Yangjin Lee, Yeryun Cheon, Kenji Watanabe, Takashi Taniguchi, Kwanpyo Kim, Hyeonsik Cheong, Chul-Ho Lee, Gwan-Hyoung Lee
Summary: Transition metal dichalcogenides undergo phase transitions through atomic migration triggered by various stimuli. However, studies on the crystal structure and composition of transformed 2D phases are limited due to the damage and evaporation of atomically thin materials. This study investigated the behavior of laser-irradiated molybdenum ditelluride (MoTe2) in different stacked geometries and demonstrated stable laser-induced phase patterning in hexagonal boron nitride (hBN)-encapsulated MoTe2. The study provides insights into phase and compositional changes in 2D materials and offers an effective method for fabricating monolithic 2D electronic devices with laterally stitched phases.
Article
Surgery
Jung Wook Suh, Heung-Kwon Oh, Jeehye Lee, In Jun Yang, Hong-min Ahn, Duck-Woo Kim, Sung-Bum Kang, Rumi Shin, Seung Chul Heo, Dong Woon Lee, Sung-Chan Park, Dae Kyung Sohn, Jae Hwan Oh, Min Jung Kim, Ji Won Park, Seung-Bum Ryoo, Seung-Yong Jeong, Kyu Joo Park, Seoul Colorectal Res Grp SECOG
Summary: In obstructive left-sided colorectal cancer, the time interval between self-expanding metallic stenting (SEMS) and radical surgery does not significantly impact short- and long-term outcomes.
SURGICAL ENDOSCOPY AND OTHER INTERVENTIONAL TECHNIQUES
(2023)
Article
Nanoscience & Nanotechnology
Youjin Lee, Suhan Son, Chaebin Kim, Soonmin Kang, Junying Shen, Michel Kenzelmann, Bernard Delley, Tatiana Savchenko, Sergii Parchenko, Woongki Na, Ki-Young Choi, Wondong Kim, Hyeonsik Cheong, Peter M. Derlet, Armin Kleibert, Je-Geun Park
Summary: Van der Waals magnets are ideal for tailoring 2D magnetism, and this study investigates the microscopic origin of magnetic order in the antiferromagnetic system FePS3. The experiments reveal a giant out-of-plane magnetic anisotropy and unquenched magnetic orbital moments. Calculations suggest that the Ising magnetism in FePS3 is a manifestation of spin-orbit entanglement in the Fe 3d electron system.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Multidisciplinary Sciences
Dong Hoon Shin, Hakseong Kim, Sung Hyun Kim, Hyeonsik Cheong, Peter G. Steeneken, Chirlmin Joo, Sang Wook Lee
Summary: In this study, a tri-layer graphene nanomechanical resonant mass sensor was fabricated using a bottom-up process, demonstrating sub-attogram resolution at room temperature. Joule heating was found to be effective in cleaning the graphene membrane surface and improving the stability of the resonance frequency. The sensor was characterized by depositing Cr metal and showed sufficient mass resolution for weighing very small particles, such as large proteins and protein complexes, with potential applications in nanobiology and medicine.
Article
Chemistry, Multidisciplinary
Soo Yeon Lim, Han-gyu Kim, Young Woo Choi, Takashi Taniguchi, Kenji Watanabe, Hyoung Joon Choi, Hyeonsik Cheong
Summary: We present a detailed analysis of the interlayer interaction dependent on the twist angle in WSe2/MoSe2 hetero-twisted bilayer (TBL) through Raman and photoluminescence studies combined with first-principles calculation. Different interlayer vibrational modes, moiré phonons, and interlayer excitonic states with distinct characteristics are observed and identified as the twist angle evolves. Moreover, the interlayer excitons in hetero-TBLs with twist angles near 0 degrees or 60 degrees exhibit different energies and photoluminescence excitation spectra due to variations in electronic structures and carrier relaxation dynamics. These findings contribute to a better understanding of the interlayer interaction in hetero-TBLs.
Article
Chemistry, Multidisciplinary
Jun-Yeong Yoon, Yangjin Lee, Dong-Gyu Kim, Dong Gun Oh, Jin Kyun Kim, Linshuo Guo, Jungcheol Kim, Jeongheon Choe, Kihyun Lee, Hyeonsik Cheong, Chae Un Kim, Young Jai Choi, Yanhang Ma, Kwanpyo Kim
Summary: This study investigated an unidentified crystalline phase of phosphorus, type-II red phosphorus (RP), and discovered that the basic building block of type-II RP is a twisted wavy tubular motif. This research provides insights into the complexities observed in phosphorus and other relevant systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Junghyun Kim, Woongki Na, Jonghyeon Kim, Pyeongjae Park, Kaixuan Zhang, Inho Hwang, Young-Woo Son, Jae Hoon Kim, Hyeonsik Cheong, Je-Geun Park
Summary: The unique properties of the magnetic exciton in NiPS3, which arises between two quantum many-body states, have been discovered. The exciton shows an exceedingly narrow photoluminescence spectral width of 0.4 meV. Doping experiments and theoretical studies reveal that the magnetic exciton is suppressed upon Cd doping, while the width of the exciton only gradually increases and the antiferromagnetic ground state remains stable. This research highlights the importance of lattice uniformity for the formation of coherent magnetic exciton.
Article
Chemistry, Physical
Ji-Hwan Baek, Hyoung Gyun Kim, Soo Yeon Lim, Seong Chul Hong, Yunyeong Chang, Huije Ryu, Yeonjoon Jung, Hajung Jang, Jungcheol Kim, Yichao Zhang, Kenji Watanabe, Takashi Taniguchi, Pinshane Y. Huang, Hyeonsik Cheong, Miyoung Kim, Gwan-Hyoung Lee
Summary: The twist angle between two-dimensional layers is a crucial parameter that determines their interfacial properties. Achieving perfect alignment of crystalline orientation remains a challenge due to mechanical limitations and the formation of incommensurate regions. In this study, we report a method of thermally induced atomic reconstruction to convert randomly stacked transition metal dichalcogenide multilayers into fully commensurate heterostructures with zero twist angle. The resulting structures exhibit enhanced photoluminescence of interlayer excitons, even at room temperature. Our work not only provides a way to fabricate zero-twisted, two-dimensional bilayers, but also offers a platform for exploring their unexplored properties.
Article
Materials Science, Multidisciplinary
Isabel C. Arango, Alberto Anadon, Silvestre Novoa, Van Tuong Pham, Won Young Choi, Junior Alegre, Laurent Badie, Andrey Chuvilin, Luis E. Hueso, Felix Casanova, Carlos Rojas-Sanchez
Summary: This study investigates the spin-to-charge conversion in BixSe1-x using spin-pumping technique from ferromagnetic resonance, with a focus on the interfacial properties of the system. The results show that the spin Hall angle of BixSe1-x is consistent with that of Pt, but the charge current generated from spin-to-charge conversion is more than one order of magnitude lower than that of Pt. This is attributed to the interdiffusion between BixSe1-x and permalloy, as well as the resulting changes in chemical composition, which is an inherent characteristic of the system often overlooked in other studies.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Inge Groen, Van Tuong Pham, Stefan Ilic, Andrey Chuvilin, Won Young Choi, Edurne Sagasta, Diogo C. Vaz, Isabel C. Arango, Nerea Ontoso, F. Sebastian Bergeret, Luis E. Hueso, Ilya V. Tokatly, Felix Casanova
Summary: Spin-orbitronic devices can integrate memory and logic by exploiting spin-charge interconversion. Investigation of interfaces in these devices is important to understand their functionality. In this study, the origin and efficiency of spin-charge interconversion in a Py/Cu/W lateral spin valve are explored, revealing a promising candidate for magnetic readout in MESO logic devices.
Article
Materials Science, Multidisciplinary
Isabel C. Arango, Won Young Choi, Van Tuong Pham, Inge Groen, Diogo C. Vaz, Punyashloka Debashis, Hai Li, D. C. Mahendra, Kaan Oguz, Andrey Chuvilin, Luis E. Hueso, Ian A. Young, Felix Casanova
Summary: The development of spin-orbitronic devices requires materials with high resistance and high spin-charge interconversion efficiency. In this study, nonlocal spin valves are used to investigate the spin properties of sputtered BixSe1-x material. The obtained results show the spin diffusion length and spin Hall angle, indicating that the efficiency of this material is not exceptional.
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)
