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Stabilization mechanism of tetragonal structure in hydrothermal synthesized BaTiO3 nanocrystal

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arXiv 2018年

作者： Hongo, Kenta Kurata, Sinji Jomphoak, Apichai Inada, Miki Hayashi, Katsuro Maezono, Ryo Research Center for Advanced Computing Infrastructure JAIST Asahidai 1-1 NomiIshikawa923-1292 Japan Department of Applied Chemistry Faculty of Engineering Kyushu University Fukuoka819-0395 Japan 112 Phahon Yothin Klong Luang Pathumthani12120 Thailand Center of Advanced Instrumental Analysis Kyushu University School of Information Science JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Computational Engineering Applications Unit RIKEN 2-1 Hirosawa Wako Saitama351-0198 Japan PRESTO JST 4-1-8 Honcho Kawaguchi Saitama332-0012 Japan

*** OH concentration is identified in tetragonal barium titanate (BaTiO3) nanorods synthesized by a hydrothermal method with 10 vol% ethylene glycol solvent [Inada, M. et al. Ceram. Int. 2015, 41, 5581-5587]. This is apparently inconsistent with the known fact that higher OH concentration in the conventional hydrothermal synthesis makes pseudo-cubic BaTiO3 nanocrystals more stable than the tetragonal one. To understand where and how the introduced OH anions are located and behave in the nanocrystals, we applied ab initio analysis to several possible microscopic geometries of OH locations, confirming the relative stability of the tetragonal distortion over the pseudo-cubic one due to the preference of trans-type configurations of OH anions. We also performed FTIR and XRD analysis, all being in consistent with the microscopic picture established by the ab initio geometrical opti- Copyright © 2018, The Authors. All rights reserved.

关键词： Nanocrystals

From FAIR to CURE: Guidelines for Computational Models of Biological Systems

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arXiv 2025年

作者： Sauro, Herbert M. Agmon, Eran Blinov, Michael L. Gennari, John H. Hellerstein, Joe Heydarabadipour, Adel Hunter, Peter Jardine, Bartholomew E. May, Elebeoba Nickerson, David P. Smith, Lucian P. Bader, Gary D. Bergmann, Frank Boyle, Patrick M. Dräger, Andreas Faeder, James R. Feng, Song Freire, Juliana Fröhlich, Fabian Glazier, James A. Gorochowski, Thomas E. Helikar, Tomas Hoops, Stefan Imoukhuede, Princess Keating, Sarah M. Konig, Matthias Laubenbacher, Reinhard Loew, Leslie M. Lopez, Carlos F. Lytton, William W. McCulloch, Andrew Mendes, Pedro Myers, Chris J. Myers, Jerry G. Mulugeta, Lealem Niarakis, Anna van Niekerk, David D. Olivier, Brett G. Patrie, Alexander A. Quardokus, Ellen M. Radde, Nicole Rohwer, Johann M. Sahle, Sven Schaff, James C. Sego, T.J. Shin, Janis Snoep, Jacky L. Vadigepalli, Rajanikanth Wiley, H. Steve Waltemath, Dagmar Moraru, Ion Department of Bioengineering University of Washington SeattleWA98195-5061 United States Intelligent Systems Engineering and Biocomplexity Institute Indiana University Street BloomingtonIN47408 United States Center for Cardiovascular Biology University of Washington SeattleWA98195-5061 United States eScience Institute University of Washington SeattleWA98195-5061 United States Institute for Stem Cell and Regenerative Medicine University of Washington SeattleWA98195-5061 United States School of Biological Sciences University of Bristol 24 Tyndall Avenue BristolBS8 1TQ United Kingdom Departments of Physiology & Pharmacology Neurology Downstate Health Science University BrooklynNY11203 United States Department of Neurology Kings County Hospital BrooklynNY11203 United States NASA-John H. Glenn Research Center MS 110-3 21000 Brookpark Road ClevelandOH44135 United States Center for Cell Analysis and Modeling UConn Health 263 Farmington Avenue FarmingtonCT06030-6406 United States Amsterdam Institute for Life and Environment Vrije Universiteit Amsterdam De Boelelaan 1108 Amsterdam1081 HZ Netherlands Department of Pathology and Genomic Medicine Thomas Jefferson University 1020 Locust St PhiladelphiaPA19107 United States Biological Sciences Division Pacific Northwest National Laboratory 902 Battelle Blvd RichlandWA99354 United States Auckland Bioengineering Institute University of Auckland Auckland1010 New Zealand Center of Integrative Biology University of Toulouse III-Paul Sabatier 165 Rue Marianne Grunberg-Manago Toulouse31400 France Lifeware Group Inria Building Alan Turing 1 Rue Honoré d’Estienne d’Orves Palaiseau91120 France Multiscale Modeling Group Altos Labs Redwood CityCA94065 United States partner site Tübingen Tübingen Germany Ottfried-Müller-Str. 37 Tübingen72076 Germany 06120 Germany Department of Computer Science Center for Data Science New York University New YorkNY11201 United States Department of Bi

Guidelines for managing scientific data have been established under the FAIR principles requiring that data be Findable, Accessible, Interoperable, and Reusable. In many scientific disciplines, especially computational biology, both data and models are key to progress. For this reason, and recognizing that such models are a very special type of "data", we argue that computational models, especially mechanistic models prevalent in medicine, physiology and systems biology, deserve a complementary set of guidelines. We propose the CURE principles, emphasizing that models should be Credible, Understandable, Reproducible, and Extensible. We delve into each principle, discussing verification, validation, and uncertainty quantification for model credibility;the clarity of model descriptions and annotations for understandability;adherence to standards and open science practices for reproducibility;and the use of open standards and modular code for extensibility and reuse. We outline recommended and baseline requirements for each aspect of CURE, aiming to enhance the impact and trustworthiness of computational models, particularly in biomedical applications where credibility is paramount. Our perspective underscores the need for a more disciplined approach to modeling, aligning with emerging trends such as Digital Twins and emphasizing the importance of data and modeling standards for interoperability and reuse. Finally, we emphasize that given the non-trivial effort required to implement the guidelines, the community moves to automate as many of the guidelines as possible. © 2025, CC BY.

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Two‐Dimensional Perovskite Oxynitride K2LaTa2O6N with an H+/K+Exchangeability in Aqueous Solution Forming a Stable Photocatalyst for Visible‐Light H2Evolution

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Angewandte Chemie 2020年第24期132卷

作者： Takayoshi Oshima Tom Ichibha Kenji Oqmhula Keisuke Hibino Hiroto Mogi Shunsuke Yamashita Kotaro Fujii Yugo Miseki Kenta Hongo Daling Lu Ryo Maezono Kazuhiro Sayama Masatomo Yashima Koji Kimoto Hideki Kato Masato Kakihana Hiroshi Kageyama Kazuhiko Maeda Department of Chemistry School of Science Tokyo Institute of Technology 2-12-1-NE-2 Ookayama Meguro-ku Tokyo 152-8550 Japan Japan Society for the Promotion of Science Kojimachi Business Center Building 5-3-1 Kojimachi Chiyoda-ku Tokyo 102-0083 Japan School of Information Science JAIST Asahidai 1-1 Nomi Ishikawa 923-1292 Japan Research Center for Advanced Measurement and Characterization National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan Research Center for Photovoltaics (RCPV) and Global Zero Emission Research Center (GZR) National Institute of Advanced Industrial Science and Technology (AIST) Central 5 1-1-1 Higashi Tsukuba Ibaraki 305-8565 Japan Research Center for Advanced Computing Infrastructure JAIST Asahidai 1-1 Nomi Ishikawa 923-1292 Japan Center for Materials Research by Information Integration Research and Services Division of Materials Data and Integrated System National Institute for Materials Science Tsukuba 305-0047 Japan PRESTO Japan Science and Technology Agency 4-1-8 Honcho Kawaguchi-shi Saitama 322-0012 Japan Computational Engineering Applications Unit RIKEN 2-1 Hirosawa Wako Saitama 351-0198 Japan Suzukakedai Materials Analysis Division Technical Department Tokyo Institute of Technology 4259 Nagatsuta-cho Midori-ku Yokohama 226-8503 Japan Institute of Multidisciplinary Research for Advanced Materials Tohoku University 2-1-1 Katahira Aoba-ku Sendai 980-8577 Japan Graduate School of Engineering Kyoto University Nishikyo-ku Kyoto 615-8510 Japan

Undoped layered oxynitrides have not been considered as promising H 2 ‐evolution photocatalysts because of the low chemical stability of oxynitrides in aqueous solution. Here, we demonstrate the synthesis of a new layered perovskite oxynitride, K 2 LaTa 2 O 6 N, as an exceptional example of a water‐tolerant photocatalyst for H 2 evolution under visible light. The material underwent in‐situ H + /K + exchange in aqueous solution while keeping its visible‐light‐absorption capability. Protonated K 2 LaTa 2 O 6 N, modified with an Ir cocatalyst, exhibited excellent catalytic activity toward H 2 evolution in the presence of I − as an electron donor and under visible light; the activity was six times higher than Pt/ZrO 2 /TaON, one of the best‐performing oxynitride photocatalysts for H 2 evolution. Overall water splitting was also achieved using the Ir‐loaded, protonated K 2 LaTa 2 O 6 N in combination with Cs‐modified Pt/WO 3 as an O 2 evolution photocatalyst in the presence of an I 3 − /I − shuttle redox couple.

关键词： artificial photosynthesis layered materials mixed anion compound solar fuels water splitting

The Young Supernova Experiment Data Release 1 (YSE DR1): Light Curves and Photometric Classification of 1975 Supernovae

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arXiv 2022年

作者： Aleo, P.D. Malanchev, K. Sharief, S. Jones, D.O. Narayan, G. Foley, R.J. Villar, V.A. Angus, C.R. Baldassare, V.F. Bustamante-Rosell, M.J. Chatterjee, D. Cold, C. Coulter, D.A. Davis, K.W. Dhawan, S. Drout, M.R. Engel, A. French, K.D. Gagliano, A. Gall, C. Hjorth, J. Huber, M.E. Jacobson-Galán, W.V. Kilpatrick, C.D. Langeroodi, D. Macias, P. Mandel, K.S. Margutti, R. Matasić, F. McGill, P. Pierel, J.D.R. Ramirez-Ruiz, E. Ransome, C.L. Rojas-Bravo, C. Siebert, M.R. Smith, K.W. de Soto, K.M. Stroh, M.C. Tinyanont, S. Taggart, K. Ward, S.M. Wojtak, R. Auchettl, K. Blanchard, P.K. de Boer, T.J.L. Boyd, B.M. Carroll, C.M. Chambers, K.C. DeMarchi, L. Dimitriadis, G. Dodd, S.A. Earl, N. Farias, D. Gao, H. Gomez, S. Grayling, M. Grillo, C. Hayes, E.E. Hung, T. Izzo, L. Khetan, N. Kolborg, A.N. Law-Smith, J.A.P. LeBaron, N. Lin, C.-C. Luo, Y. Magnier, E.A. Matthews, D. Mockler, B. O’Grady, A.J.G. Pan, Y.-C. Politsch, C.A. Raimundo, S.I. Rest, A. Ridden-Harper, R. Sarangi, A. Schrøder, S.L. Smartt, S.J. Terreran, G. Thorp, S. Vazquez, J. Wainscoat, R.J. Wang, Q. Wasserman, A.R. Yadavalli, S.K. Yarza, R. Zenati, Y. Department of Astronomy University of Illinois at Urbana-Champaign 1002 W. Green St. IL61801 United States Fellow United States Center for AstroPhysical Surveys National Center for Supercomputing Applications UrbanaIL61801 United States Sternberg Astronomical Institute Lomonosov Moscow State University 13 Universitetsky pr. Moscow119234 Russia Department of Astronomy and Astrophysics University of California Santa CruzCA95064 United States Gemini Observatory NSF’s NOIRLab 670 N. A’ohoku Place HiloHI96720 United States Department of Astronomy & Astrophysics The Pennsylvania State University University ParkPA16802 United States Institute for Computational & Data Sciences The Pennsylvania State University University ParkPA United States Institute for Gravitation and the Cosmos The Pennsylvania State University University ParkPA16802 United States DARK Niels Bohr Institute University of Copenhagen Jagtvej 128 Copenhagen2200 Denmark Department of Physics & Astronomy Washington State University PullmanWA99164 United States LIGO Laboratory Kavli Institute for Astrophysics and Space Research Massachusetts Institute of Technology 185 Albany St CambridgeMA02139 United States Institute of Astronomy Kavli Institute for Cosmology Madingley Road CambridgeCB3 0HA United Kingdom Department of Astronomy and Astrophysics University of Toronto 50 St. George Street TorontoONM5S 3H4 Canada NSF Graduate Fellow Institute for Astronomy University of Hawaii 2680 Woodlawn Drive HonoluluHI96822 United States Department of Astronomy University of California BerkeleyCA94720 United States Department of Physics and Astronomy Northwestern University EvanstonIL60208 United States Space Telescope Science Institute BaltimoreMD21218 United States Astrophysics Research Centre School of Mathematics and Physics Queen’s University Belfast BelfastBT7 1NN United Kingdom School of Physics The University of Melbourne VIC3010 Australia Australia LSSTC Cata

We present the Young Supernova Experiment Data Release 1 (YSE DR1), comprised of processed multi-color Pan-STARRS1 (PS1) griz and Zwicky Transient Facility (ZTF) gr photometry of 1975 transients with host-galaxy associations, redshifts, spectroscopic/photometric classifications, and additional data products from 2019 November 24 to 2021 December 20. YSE DR1 spans discoveries and observations from young and fast-rising supernovae (SNe) to transients that persist for over a year, with a redshift distribution reaching z ≈ 0.5. We present relative SN rates from YSE’s magnitude- and volume-limited surveys, which are consistent with previously published values within estimated uncertainties for untargeted surveys. We combine YSE and ZTF data, and create multi-survey SN simulations to train the ParSNIP and SuperRAENN photometric classification algorithms;when validating our ParSNIP classifier on 472 spectroscopically classified YSE DR1 SNe, we achieve 82% accuracy across three SN classes (SNe Ia, II, Ib/Ic) and 90% accuracy across two SN classes (SNe Ia, core-collapse SNe). Our classifier performs particularly well on SNe Ia, with high (>90%) individual completeness and purity, which will help build an anchor photometric SNe Ia sample for cosmology. We then use our photometric classifier to characterize our photometric sample of 1483 SNe, labeling 1048 (∼71%) SNe Ia, 339 (∼23%) SNe II, and 96 (∼6%) SNe Ib/Ic. YSE DR1 provides a training ground for building discovery, anomaly detection, and classification algorithms, performing cosmological analyses, understanding the nature of red and rare transients, exploring tidal disruption events and nuclear variability, and preparing for the forthcoming Vera C. Rubin Observatory Legacy Survey of Space and Time. © 2022, CC BY.

关键词： Supernovae

Quantum Simulation for High Energy Physics

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arXiv 2022年

作者： Bauer, Christian W. Davoudi, Zohreh Balantekin, A. Baha Bhattacharya, Tanmoy Carena, Marcela de Jong, Wibe A. Draper, Patrick El-Khadra, Aida Gemelke, Nate Hanada, Masanori Kharzeev, Dmitri Lamm, Henry Li, Ying-Ying Liu, Junyu Lukin, Mikhail Meurice, Yannick Monroe, Christopher Nachman, Benjamin Pagano, Guido Preskill, John Rinaldi, Enrico Roggero, Alessandro Santiago, David I. Savage, Martin J. Siddiqi, Irfan Siopsis, George Van Zanten, David Wiebe, Nathan Yamauchi, Yukari Yeter-Aydeniz, Kübra Zorzetti, Silvia Physics Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Physics Maryland Center for Fundamental Physics University of Maryland College ParkMD20742 United States Department of Physics University of Wisconsin MadisonWI53706 United States T-2 Los Alamos National Laboratory Los AlamosNM87545 United States Fermi National Accelerator Laboratory BataviaIL60510 United States Enrico Fermi Institute University of Chicago ChicagoIL60637 United States Kavli Institute for Cosmological Physics University of Chicago ChicagoIL60637 United States Department of Physics University of Chicago ChicagoIL60637 United States Department of Physics Illinois Center for the Advanced Study of the Universe and Illinois Quantum Information Science and Technology Center University of Illinois UrbanaIL61801 United States QuEra Computing Inc BostonMA02135 United States Department of Mathematics University of Surrey Guildford Surrey GU2 7XH United Kingdom Center for Nuclear Theory Department of Physics and Astronomy Stony Brook University NY11794-3800 United States Department of Physics Brookhaven National Laboratory UptonNY11973 United States Pritzker School of Molecular Engineering Chicago Quantum Exchange Kadanoff Center for Theoretical Physics University of Chicago IL60637 United States QBraid Co. Harper Court 5235 ChicagoIL60615 United States Department of Physics Harvard University CambridgeMA02138 United States Department of Physics and Astronomy University of Iowa Iowa CityIA52242 United States Duke Quantum Center Duke University DurhamNC27701 United States Department of Electrical and Computer Engineering Duke University DurhamNC27708 United States Department of Physics Duke University DurhamNC27708 United States IonQ Inc. College ParkMD20740 United States Physics and Astronomy Department Rice University HoustonTX77005 United States Institute for Quantum Information and Matter Californi

It is for the first time that quantum simulation for High Energy Physics (HEP) is studied in the U.S. decadal particle-physics community planning, and in fact until recently, this was not considered a mainstream topic in the community. This fact speaks of a remarkable rate of growth of this subfield over the past few years, stimulated by the impressive advancements in Quantum Information Sciences (QIS) and associated technologies over the past decade, and the significant investment in this area by the government and private sectors in the U.S. and other countries. High-energy physicists have quickly identified problems of importance to our understanding of nature at the most fundamental level, from tiniest distances to cosmological extents, that are intractable with classical computers but may benefit from quantum advantage. They have initiated, and continue to carry out, a vigorous program in theory, algorithm, and hardware co-design for simulations of relevance to the HEP mission. This community whitepaper is an attempt to bring this exciting and yet challenging area of research to the spotlight, and to elaborate on what the promises, requirements, challenges, and potential solutions are over the next decade and beyond. © 2022, CC BY.

关键词： High energy physics

Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions

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arXiv 2018年

作者： Utimula, Keishu Hunkao, Rutchapon Yano, Masao Kimoto, Hiroyuki Hongo, Kenta Kawaguchi, Shogo Suwanna, Sujin Maezono, Ryo School of Materials Science JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Optical and Quantum Physics Laboratory Department of Physics faculty of Science Mahidol University Bangkok10400 Thailand Advanced Material Engineering Div. Toyota Motor Corporation Toyota-cho 1 Toyota Aichi471-8572 Japan Research Center for Advanced Computing Infrastructure JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Center for Materials Research by Information Integration Research and Services Division of Materials Data and Integrated System National Institute for Materials Science Tsukuba305-0047 Japan PRESTO JST Kawaguchi Saitama332-0012 Japan Sayo-gun Hyogo679-5148 Japan Asahidai 1-1 Nomi Ishikawa923-1292 Japan Computational Engineering Applications Unit RIKEN 2-1 Hirosawa Wako Saitama351-0198 Japan

We applied the clustering technique using DTW (dynamic time wrapping) analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the microscopic structures of substituents introduced in the main phase of magnetic alloys. The clustering is found to perform well to identify the concentrations of the substituents with successful rates (∼90%). The sufficient performance is attributed to the nature of DTW processing to filter out irrelevant informations such as the peak intensities (due to the incontrollability of diffraction conditions in polycrystalline samples) and the uniform shift of peak positions (due to the thermal expansions of lattices). The established framework is applicable not limited to the system treated in this work but widely to the systems to be tuned their properties by atomic substitutions within a phase. The framework has larger potential to predict wider properties from observed XRD patterns in a way that it can provide such properties evaluated from predicted microscopic local structure, such as magnetic moments, optical spectrum etc.). Copyright © 2018, The Authors. All rights reserved.

关键词： Cluster analysis

Comparing recent PTA results on the nanohertz stochastic gravitational wave background

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arXiv 2023年

作者： Agazie, G. Antoniadis, J. Anumarlapudi, A. Archibald, A.M. Arumugam, P. Arumugam, S. Arzoumanian, Z. Askew, J. Babak, S. Bagchi, M. Bailes, M. Bak Nielsen, A.-S. Baker, P.T. Bassa, C.G. Bathula, A. Bécsy, B. Berthereau, A. Bhat, N.D.R. Blecha, L. Bonetti, M. Bortolas, E. Brazier, A. Brook, P.R. Burgay, M. Burke-Spolaor, S. Burnette, R. Caballero, R.N. Cameron, A. Case, R. Chalumeau, A. Champion, D.J. Chanlaridis, S. Charisi, M. Chatterjee, S. Chatziioannou, K. Cheeseboro, B.D. Chen, S. Chen, Z.-C. Cognard, I. Cohen, T. Coles, W.A. Cordes, J.M. Cornish, N.J. Crawford, F. Cromartie, H.T. Crowter, K. Curylo, M. Cutler, C.J. Dai, S. Dandapat, S. Deb, D. DeCesar, M.E. DeGan, D. Demorest, P.B. Deng, H. Desai, S. Desvignes, G. Dey, L. Dhanda-Batra, N. Di Marco, V. Dolch, T. Drachler, B. Dwivedi, C. Ellis, J.A. Falxa, M. Feng, Y. Ferdman, R.D. Ferrara, E.C. Fiore, W. Fonseca, E. Franchini, A. Freedman, G.E. Gair, J.R. Garver-Daniels, N. Gentile, P.A. Gersbach, K.A. Glaser, J. Good, D.C. Goncharov, B. Gopakumar, A. Graikou, E. Grießmeier, J.-M. Guillemot, L. Gültekin, K. Guo, Y.J. Gupta, Y. Grunthal, K. Hazboun, J.S. Hisano, S. Hobbs, G.B. Hourihane, S. Hu, H. Iraci, F. Islo, K. Izquierdo-Villalba, D. Jang, J. Jawor, J. Janssen, G.H. Jennings, R.J. Jessner, A. Johnson, A.D. Jones, M.L. Joshi, B.C. Kaiser, A.R. Kaplan, D.L. Kapur, A. Kareem, F. Karuppusamy, R. Keane, E.F. Keith, M.J. Kelley, L.Z. Kerr, M. Key, J.S. Kharbanda, D. Kikunaga, T. Klein, T.C. Kolhe, N. Kramer, M. Krishnakumar, M.A. Kulkarni, A. Laal, N. Lackeos, K. Lam, M.T. Lamb, W.G. Larsen, B.B. Lazio, T.J.W. Lee, K.J. Levin, Y. Lewandowska, N. Littenberg, T.B. Liu, K. Liu, T. Liu, Y. Lommen, A. Lorimer, D.R. Lower, M.E. Luo, J. Luo, R. Lynch, R.S. Lyne, A.G. Ma, C.-P. Maan, Y. Madison, D.R. Main, R.A. Manchester, R.N. Mandow, R. Mattson, M.A. McEwen, A. McKee, J.W. McLaughlin, M.A. McMann, N. Meyers, B.W. Center for Gravitation Cosmology and Astrophysics Department of Physics University of Wisconsin-Milwaukee P.O. Box 413 MilwaukeeWI53201 United States Institute of Astrophysics FORTH N. Plastira 100 Heraklion70013 Greece Max-Planck-Institut für Radioastronomie Auf dem Hügel 69 Bonn53121 Germany Newcastle University NE1 7RU United Kingdom Department of Physics Indian Institute of Technology Roorkee Roorkee247667 India Department of Electrical Engineering IIT Hyderabad Telangana Kandi502284 India X-Ray Astrophysics Laboratory NASA Goddard Space Flight Center Code 662 GreenbeltMD20771 United States Centre for Astrophysics and Supercomputing Swinburne University of Technology P.O. Box 218 HawthornVIC3122 Australia Australia Université Paris Cité CNRS Astroparticule et Cosmologie Paris75013 France The Institute of Mathematical Sciences C.I.T. Campus Taramani Chennai600113 India Homi Bhabha National Institute Training School Complex Anushakti Nagar Mumbai400094 India Fakultät für Physik Universität Bielefeld Postfach 100131 Bielefeld33501 Germany Department of Physics and Astronomy Widener University One University Place ChesterPA19013 United States ASTRON Netherlands Institute for Radio Astronomy Oude Hoogeveensedijk 4 Dwingeloo7991 PD Netherlands Department of Physical Sciences Indian Institute of Science Education and Research Punjab Mohali140306 India Department of Physics Oregon State University CorvallisOR97331 United States Laboratoire de Physique et Chimie de l'Environnement et de l'Espace Université d'Orléans CNRS Orléans45071 Cedex 02 France Observatoire Radioastronomique de Nançay Observatoire de Paris Université PSL Université d'Orléans CNRS Nançay18330 France International Centre for Radio Astronomy Research Curtin University BentleyWA6102 Australia Physics Department University of Florida GainesvilleFL32611 United States Dipartimento di Fisica "G. Occhialini" Universitá degli Studi di Milano-Bicocca

The Australian, Chinese, European, Indian, and North American pulsar timing array (PTA) collaborations recently reported, at varying levels, evidence for the presence of a nanohertz gravitational wave background (GWB). Given that each PTA made different choices in modeling their data, we perform a comparison of the GWB and individual pulsar noise parameters across the results reported from the PTAs that constitute the International Pulsar Timing Array (IPTA). We show that despite making different modeling choices, there is no significant difference in the GWB parameters that are measured by the different PTAs, agreeing within 1σ. The pulsar noise parameters are also consistent between different PTAs for the majority of the pulsars included in these analyses. We bridge the differences in modeling choices by adopting a standardized noise model for all pulsars and PTAs, finding that under this model there is a reduction in the tension in the pulsar noise parameters. As part of this reanalysis, we"extended" each PTA's data set by adding extra pulsars that were not timed by that PTA. Under these extensions, we find better constraints on the GWB amplitude and a higher signal-to-noise ratio for the Hellings and Downs correlations. These extensions serve as a prelude to the benefits offered by a full combination of data across all pulsars in the IPTA, i.e., the IPTA's Data Release 3, which will involve not just adding in additional pulsars, but also including data from all three PTAs where any given pulsar is timed by more than as single PTA. Copyright © 2023, The Authors. All rights reserved.

关键词： Pulsars

A new ab initio modeling scheme for ion self-diffusion coefficient applied for ϵ-Cu3Sn phase of Su-Sn alloy

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arXiv 2018年

作者： Ichibha, Tom Prayogo, Genki Hongo, Kenta Maezono, Ryo School of Information Science JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan School of Materials Science JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Research Center for Advanced Computing Infrastructure JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Center for Materials Research by Information Integration Research and Services Division of Materials Data and Integrated System National Institute for Materials Science Tsukuba305-0047 Japan PRESTO Science and Technology Agency 4-1-8 Honcho Kawaguchi-shi Saitama322-0012 Japan Computational Engineering Applications Unit RIKEN 2-1 Hirosawa Wako Saitama351-0198 Japan

We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are 'domain division' and 'coarse graining' of the diffusion network based on the barrier energies predicted by the ab initio calculation. The scheme was applied to evaluate Cu ion self-diffusion coefficient in ϵ-Cu3Sn phase of Cu-Sn alloy, which is a typical system having long-range periodicity. The model constructed with the scheme successfully reproduces the experimental values in a wide temperature range. Copyright © 2018, The Authors. All rights reserved.

关键词： Tin alloys

Ab initio search of polymer crystals with high thermal conductivity

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arXiv 2018年

作者： Utimula, Keishu Ichibha, Tom Maezono, Ryo Hongo, Kenta School of Materials Science JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan School of Information Science JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Computational Engineering Applications Unit RIKEN 2-1 Hirosawa Wako Saitama351-0198 Japan Research Center for Advanced Computing Infrastructure JAIST Asahidai 1-1 Nomi Ishikawa923-1292 Japan Center for Materials Research by Information Integration Research and Services Division of Materials Data and Integrated System National Institute for Materials Science Tsukuba305-0047 Japan PRESTO Japan Science and Technology Agency 4-1-8 Honcho Kawaguchi-shi Saitama322-0012 Japan

Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-principles approach to evaluating phonon lifetimes within the third-order perturbation theory combined with density functional theory, and then solved the linearized Boltzmann transport equation with single-mode relaxation time approximated by the computed lifetime. Typical high LTC polymer systems, polyethylene (PE) crystal and fiber, were benchmarked, which is reasonably consistent with previous references, validating our approach. We then applied it to not only typical polymer crystals, but also some selected ones having structural similarities to PE. Among the latter crystals, we discovered that beta phase of Poly(vinylidenesurely fluoride) (PVF-β) crystal has higher LTC than PE at low temperature. Our detailed mode analysis revealed that the phonon lifetime of PVF-β is more locally distributed around lower frequency modes and four-times larger than that of PE. It was also found from a simple data analysis that the LTC relatively correlates with curvature of energy-volume plot. The curvature would be used as a descriptor for further exploration of high LTC polymer crystals by means of a data-driven approach beyond human-based one. Copyright © 2018, The Authors. All rights reserved.

关键词： Perturbation techniques