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Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

npj Computational materials 2024年第1期10卷 1318-1326页

作者： Rohit Babar Gergely Barcza Anton Pershin Hyoju Park Oscar Bulancea Lindvall GergőThiering Örs Legeza Jamie H.Warner Igor A.Abrikosov Adam Gali Viktor Ivády HUN-REN Wigner Research Centre for Physics PO Box 49H-1525 BudapestHungary MTA-ELTE Lendület“Momentum”NewQubit Research Group Pázmány PéterSétány 1/A1117 BudapestHungary Department of Atomic Physics Insitute of PhysicsBudapest University of Technology and EconomicsMűegyetem rakpart 3.H-1111 BudapestHungary Walker Department of Mechanical Engineering and Materials Graduate Program Texas Materials InstituteThe University of Texas at AustinAustinTX78712USA Department of Physics Chemistry and BiologyLinköping UniversitySE-58183 LinköpingSweden Institute for Advanced Study Technical University of MunichLichtenbergstrasse 2a85748 GarchingGermany MTA-WFK Lendület“Momentum”Semiconductor Nanostructures Research Group PO Box 49H-1525 BudapestHungary Department of Physics of Complex Systems Eötvös Loránd UniversityEgyetem tér 1-3H-1053 BudapestHungary

Point defect qubits in semiconductors have demonstrated their outstanding capabilities for high spatial resolution sensing generating broad multidisciplinary *** boron nitride(hBN)hosting point defect qubits have recently opened up new horizons for quantum sensing by implementing sensing *** sensitivity of point defect sensors in hBN is currently limited by the linewidth of the magnetic resonance signal,which is broadened due to strong hyperfine couplings.

关键词： boron defect hexagonal

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Investigating the impact of metal ion variations in terephthalate metal–organic frameworks on the organic solvent nanofiltration performance of mixed matrix membranes

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Journal of Membrane Science 2024年 700卷

作者： Ajebe, Eyasu Gebrie Hu, Chien Chieh Lugito, Graecia Hu, Chun-Po Hung, Wei-Song Lee, Kueir-Rarn Lai, Juin-Yih Graduate Institute of Applied Science and Technology Advanced Membrane Materials Research Center National Taiwan University of Science and Technology Taipei Taiwan Chemical Engineering Study Program Faculty of Industrial Technology Institut Teknologi Bandung West Java Indonesia Nanyang Technological University 1 Cleantech Loop Singapore R&D Center for Membrane Technology Chung Yuan University Chungli Taoyuan Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Chungli Taoyuan Taiwan

Nano-fillers integrated into mixed matrix membranes (MMMs) present promising alternatives for organic solvent nanofiltration (OSN). In this work, our objective is to enhance OSN performance by incorporating terephthalate metal-organic frameworks (M-BDC, where M = Zr or Cu) into a P84 matrix to fabricate M-BDC/P84 composite MMMs. This work focuses on the influence of metal cluster variation on particle size, pore size distribution, and specific surface area of M-BDC, while systematically investigating the impact of M-BDC addition on OSN performance and underlying separation mechanisms. The synthesized membranes underwent comprehensive characterization using SEM, XRD, ATR-FTIR, contact angle, zeta potential, and thermogravimetric analysis. Significantly, all MMMs exhibited superior permeance and methyl blue (MB) rejection compared to P84 membranes. This enhancement is attributed to the improved interfacial contact between M-BDC and P84, as well as their effective dispersion within the membrane matrix. Interestingly, comparative analysis between Cu-BDC/P84 and Zr-BDC/P84 MMMs revealed the latter's superior permeance, attributed to its larger pore size and surface area. The resulting MMMs demonstrated outstanding MB rejection (>96.7%) with ethanol permeance of 21.5 and 19.0 LMH/Bar for Zr-BDC/P84 and Cu-BDC/P84 MMMs, respectively. Furthermore, the stable performance of M-BDC-based MMMs during prolonged MB/ethanol operation underscores their potential significance in the field of OSN, providing valuable insights for future membrane design and application. © 2024 Elsevier B.V.

关键词： Organometallics

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Exploring the Influence of Temperature on Sodium Titanate Mineral Formation Using X-Ray Diffraction 2

Exploring the Influence of Temperature on Sodium Titanate Mi...

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2nd International Conference on Physics and Applied Physics, ICP and AP 2023

作者： Noer, Zikri Sihombing, Yuan Alfinsyah Rajagukguk, Juniastel Idamayanti, Dewi Taufik, Dede Amri, Fauzan Agus, Muhammad Abduh Akram Department of Physics Faculty of Vocational Universitas Sumatera Utara Jl. Bioteknologi No. 2 Sumatera Utara Medan20155 Indonesia Department of Physics Faculty of Mathematics and Natural Sciences Universitas Sumatera Utara Jl. Bioteknologi No. 1 Sumatera Utara Medan20155 Indonesia Department of Physics Faculty of Mathematics and Natural Sciences Universitas Negeri Medan Medan Indonesia Advance Materials Engineering Study Program Department of Foundry Engineering Politeknik Manufaktur Bandung Bandung40135 Indonesia Center for Ceramics Ministry of Industry of Indonesia Jl. Achmad Yani No. 392 Jawa Barat Bandung40272 Indonesia Instrumentation and Control Engineering Technology Politeknik Negeri Indramayu Jawa Barat Indonesia

In this study, an inquiry was conducted to examine the influence of temperature on the crystal structure of sodium titanate (NTO). NTO was synthesized using NaCl, TTIP, citric acid, and ethylene glycol as precursors. The NaCl-citric acid precursor was dissolved in purified water, while the titanium precursor was prepared by blending ethylene glycol with TTIP. After vigorous stirring, the precursor solution was placed in a Teflon-coated stainless steel autoclave, subjected to preheating, and subsequently dried to form a gel. The gel underwent calcination at temperatures ranging from 800 to 1000 °C for 3 hours each. The resulting samples were rinsed with deionized water and dried to eliminate residual NaCl. Based on the results of XRD characterization, the NaTi4O8 phase experienced decomposition into rutile form when the calcination temperature was increased from 800-1000 °C and began to be identified as a rutile phase at a temperature of 900 °C. © Published under licence by IOP Publishing Ltd.

关键词： Sodium chloride

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Machine Learning Moment Tensor Potential for Modelling Dislocation and Fracture in L10-TiAl and D019-Ti3Al Alloys

arXiv

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arXiv 2023年

作者： Qi, Ji Aitken, Z.H. Pei, Qingxiang Tan, Anne Marie Z. Zuo, Yunxing Jhon, M.H. Quek, S.S. Wen, T. Wu, Zhaoxuan Ong, Shyue Ping Materials Science and Engineering Program University of California San Diego 9500 Gilman Dr Mail Code 0448 La Jolla CA92093-0448 United States 1 Fusionopolis Way Connexis #16-16 Singapore138632 Singapore Department of NanoEngineering University of California San Diego 9500 Gilman Dr Mail Code 0448 La Jolla CA92093-0448 United States Department of Mechanical Engineering The University of Hong Kong Hong Kong Department of Materials Science and Engineering City University of Hong Kong Hong Kong Hong Kong Institute for Advanced Study City University of Hong Kong Hong Kong

Dual-phase γ-TiAl and α2-Ti3Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show unusual plastic behaviour associated with ordinary and superdislocations, making it necessary to gain a detailed understanding on their core properties in individual phases and at the two-phase interfaces. Unfortunately, extended superdislocation cores are widely dissociated beyond the length scales practical for routine first-principles density-functional theory (DFT) calculations, while extant interatomic potentials are not quantitatively accurate to reveal mechanistic origins of the unusual core-related behaviour in either phases. Here, we develop a highly-accurate moment tensor potential (MTP) for the binary Ti-Al alloy system using a DFT dataset covering a broad range of intermetallic and solid solution structures. The optimized MTP is rigorously benchmarked against both previous and new DFT calculations, and unlike existing potentials, is shown to possess outstanding accuracy in nearly all tested mechanical properties, including lattice parameters, elastic constants, surface energies, and generalized stacking fault energies (GSFE) in both phases. The utility of the MTP is further demonstrated by producing dislocation core structures largely consistent with expectations from DFT-GSFE and experimental observations. The new MTP opens the path to realistic modelling and simulations of bulk lattice and defect properties relevant to the plastic deformation and fracture processes in γ-TiAl and α2-Ti3Al dual-phase alloys. © 2023, CC BY.

关键词： Aluminum alloys

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Machine learning moment tensor potential for modeling dislocation and fracture in L10−TiAl and D019−Ti3Al alloys

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Physical Review materials 2023年第10期7卷 103602-103602页

作者： Ji Qi Z. H. Aitken Qingxiang Pei Anne Marie Z. Tan Yunxing Zuo M. H. Jhon S. S. Quek T. Wen Zhaoxuan Wu Shyue Ping Ong Materials Science and Engineering Program University of California San Diego 9500 Gilman Dr Mail Code 0448 La Jolla California 92093-0448 USA Institute of High Performance Computing (IHPC) Agency for Science Technology and Research (A*STAR) 1 Fusionopolis Way Connexis #16-16 Singapore 138632 Republic of Singapore Department of NanoEngineering University of California San Diego 9500 Gilman Dr Mail Code 0448 La Jolla California 92093-0448 USA Department of Mechanical Engineering The University of Hong Kong Hong Kong SAR China Department of Materials Science and Engineering City University of Hong Kong Hong Kong SAR China Hong Kong Institute for Advanced Study City University of Hong Kong Hong Kong SAR China

Dual-phase γ-TiAl and α2−Ti3Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show unusual plastic behavior associated with ordinary and superdislocations, making it necessary to gain a detailed understanding on their core properties in individual phases and at the two-phase interfaces. Unfortunately, extended superdislocation cores are widely dissociated beyond the length scales practical for routine first-principles density-functional theory (DFT) calculations, while extant interatomic potentials are not quantitatively accurate to reveal mechanistic origins of the unusual core-related behavior in either phases. Here, we develop a highly accurate moment tensor potential (MTP) for the binary Ti-Al alloy system using a DFT dataset covering a broad range of intermetallic and solid solution structures. The optimized MTP is rigorously benchmarked against both previous and new DFT calculations, and unlike existing potentials, is shown to possess outstanding accuracy in nearly all tested mechanical properties, including lattice parameters, elastic constants, surface energies, and generalized stacking fault energies (GSFE) in both phases. The utility of the MTP is further demonstrated by producing dislocation core structures largely consistent with expectations from DFT-GSFE and experimental observations. The new MTP opens the path to realistic modeling and simulations of bulk lattice and defect properties relevant to the plastic deformation and fracture processes in γ-TiAl and α2−Ti3Al dual-phase alloys.

关键词： Interatomic & molecular potentials Alloys Machine learning

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Characteristic of beef tallow/rice husk charcoal/plaster composite phase change materials

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AIP Conference Proceedings 2023年第1期2568卷

作者： I. Made Astika I. Nyoman Suprapta Winaya I. Ketut Gede Wirawan Akhmad Herman Yuwono I. Dewa Gede Ary Subagia 1Doctoral Study Program of Engineering Science Faculty of Engineering Udayana University Kampus Sudirman Denpasar Bali 80234 Indonesia. 2Study Program of Mechanical Engineering Faculty of Engineering Udayana University Kampus Bukit Jimbaran Badung Bali 80361 Indonesia 3Department of Metallurgy and Materials Engineering Faculty of Engineering Universitas Indonesia Kampus Baru UI Depok Depok 16424 Indonesia

Composite materials are a combination of several materials to form a new material with specific properties. Chemical compatibility of the constituent materials is a factor that affects the characteristics of composite materials. Currently, composite phase change materials (PCM) are commonly applied as thermal energy storage systems. This study investigated the characteristics of beef tallow/rice husk charcoal/plaster PCM composite. The weight fraction of rice husk charcoal used was 10%. To prevent leakage of beef tallow from the composite structure, the researcher used polyvinyl acetate (PVAc) to cover the tallow/RHC composite before mixing it with plaster material. As much as 30% of the tallow/RHC/PVAc composite weight fraction is integrated into the plaster. PCM composite was made by using a direct incorporation method. The FTIR test results on the PCM composites produced showed good chemical compatibility among different components. The scanning electron microscope results showed the formation of microcapsules where the rice husk charcoal and polyvinyl acetate functions as a wrapper/capsule for beef tallow. This composite is suitable for application in building walls as thermal energy storage.

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Effect of PEG addition and temperature on hard chromium coating using eco-friendly trivalent chromium

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AIP Conference Proceedings 2020年第1期2262卷

作者： Aditianto Ramelan Akmal Fauzi Riska Rachmantyo Firmansyah Sasmita Lidya Ahmad Zein Eko Adhi Setyo Nugroho 1Materials Engineering Study Program Institut Teknologi Bandung Jalan Ganesha 10 Bandung Indonesia

Commonly, electro deposition of chromium is carried out by using Chromium trioxide (CrO3) solution. CrO3 contains hexavalent chromium or Cr(VI) ions which is toxic and carcinogenic. Some countries such as Japan, America and the European Union including Indonesia on have banned the use of it as stated in their safety and health regulation. Chromium hexavalent is then replaced by trivalent chromium as it is safer and environmentally friendly. The trivalent hard chromium plating is more difficult to undertake than hexavalent hard chromium plating. In this research the effect of PEG 4000 addition and solution temperature variation was observed to achieve the maximum surface coating hardness. The result of coating was confirmed by using XRD and Optical Microscope. The highest hardness obtained is 957.2 ± 40 HV0.3 at temperature of 45°C with 6 g/l PEG 4000 addition it has also shown a small micro crack observed by Optical microscope. The maximum thickness of 81.3 ± 4.6 µm observed at 60°C with 6 g/l PEG 4000 addition. The diffractogram obtained is a typical of a trivalent chromium coating. Further research will be carried out to have deeper understanding on the behavior of the trivalent hard chromium electroplating.

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The microstructural study of toughness improvement in manganese steel GX120Mn12

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AIP Conference Proceedings 2020年第1期2262卷

作者： Budi Hartono Setiamarga Nicholas Dariel Dwiki Panji Kresna Ery Hidayat 1Materials Engineering Study Program Institut Teknologi Bandung Jalan Ganesha 10 Bandung Indonesia 2Manufacturing Polytechnic Jalan Kanayakan 21 Bandung Indonesia

Manganese steels are commonly used in industry due to its unique properties which combine high toughness and ductility, high work-hardening capacity, and abrasion resistance. To improve resistance to cracks, its toughness can be increased by giving two-stage heat treatment to the cast manganese steel type GX120Mn12. In this study, six first stage heating were done at 600°C, 620°C, 640°C, 660°C, 680°C, and 700°C for 3 hours, followed by the second stage heating at 1000°C for 1.5 hours, and water quench. Using optical microscope and Scanning Electron Microscope (SEM), the microstructural changes were investigated in conjunction with its hardness. It was found that two-stage heat treatment can be done for the manganese steel GX120Mn12 between 600°C till 700°C for 3 hours as the first stage heating, and at 1000°C for 1.5 hours as the second stage heating. The higher the first stage heating temperature, the smaller will be the dispersed hardened austenite and the larger will be the interspacial distance of the carbides in the dispersed hardened austenite colonies. In order to get the highest toughness, a combination of higher strength and higher ductility can be achieved by using two stage heat treatment at 700°C for 3 hours as the first stage heating, followed by the second stage heating at 1000°C for 1.5 hours.

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Failure analysis of hanger for superheater tube

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AIP Conference Proceedings 2020年第1期2262卷

作者： Husaini Ardy Deri Andika Bangun Arie Wibowo 1Materials Science and Engineering Research Group Bandung Institute of Technology Bandung 40132 Indonesia 2Graduate Program of Materials Engineering Department Bandung Institute of Technology Bandung 40132 Indonesia

Seven out of 12 pieces of hangers for superheater pipe were failed after one year in service. Failure analysis has been conducted to find out the root cause of failure. Hanger material is ASTM A182 Grade F22 Class 1. Fractography examinations revealed that the fracture mode is due to mechanical fatigue. Tensile test results show a tensile strength of 1015 MPa which is far beyond the minimum standard requirement of 415 MPa. The hardness of the failed hanger is between 270 to 325 HB, and un-failed hanger is around 245 HB, which are higher than the maximum standard requirement of 170 HB. The Charpy impact energy is 3 J, far below the standard requirement of 54 J. The microstructure in the bend area and the straight section contained tempered martensite and ferrite. Further examinations were conducted by heat treatment simulations to explore properties after heat treatment. materials are subjected to full annealing treatment at 900°C, and normalizing at 955°C followed by tempering at 675°C. The average hardness is 154 HB after annealing, and 235 HB after normalizing and tempering. According to heat treatment simulation results, hanger material was supposed to be supplied under annealing condition where the hardness fulfils the standard requirement. Failure of superheater pipe hanger is due to improper heat treatment which promote brittleness and initiate premature crack during start-up. Crack initiation might also occur during post forging quenching. Fatigue crack propagation occur during service by small amplitude vibration.

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Front Cover: Pyromellitic-Diimide-Based Liquid Material Forming an Exciplex with Naphthalene (ChemPhotoChem 6/2023)

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ChemPhotoChem 2023年第6期7卷

作者： Yuya Tanabe Hiroki Tsutsui Dr. Shinya Matsuda Dr. So Shikita Prof. Takuma Yasuda Dr. Kyosuke Isoda Program in Advanced Materials Science Faculty of Engineering and Design Kagawa University 2217-20 Hayashi-cho Takamatsu Kagawa 761-0396 Japan Department of Applied Chemistry Graduate School of Engineering Kyushu University 744 Motooka Nishi-ku Fukuoka 819-0395 Japan Institute for Advanced Study Kyushu University 744 Motooka Nishi-ku Fukuoka 819-0395 Japan Health Research Institute National Institute of Advanced Industrial Science and Technology (AIST) 2217-14 Hayashi-cho Takamatsu Kagawa 761-0395 Japan Organic Materials Chemistry Group Sagami Chemical Research Institute 2743-1 Hayakawa Ayase Kanagawa 252-1193 Japan

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