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arXiv 2020年

作者： Berre, Inga Boon, Wietse M. Flemisch, Bernd Fumagalli, Alessio Gläser, Dennis Keilegavlen, Eirik Scotti, Anna Stefansson, Ivar Tatomir, Alexandru Brenner, Konstantin Burbulla, Samuel Devloo, Philippe Duran, Omar Favino, Marco Hennicker, Julian Lee, I-Hsien Lipnikov, Konstantin Masson, Roland Mosthaf, Klaus Chiara Nestola, Maria Giuseppina Ni, Chuen-Fa Nikitin, Kirill Schädle, Philipp Svyatskiy, Daniil Yanbarisov, Ruslan Zulianp, Patrick Department of Mathematics University of Bergen Allégaten 41 Bergen5007 Norway Department of Mathematics KTH Royal Institute of Technology Lindstedtsvägen 25 Stockholm11428 Sweden Department of Hydromechanics and Modelling of Hydrosystems University of Stuttgart Pfaffenwaldring 61 Stuttgart70569 Germany Laboratory for Modeling and Scientific Computing MOX Politecnico di Milano p.za Leonardo da Vinci 32 Milano20133 Italy Department of Applied Geology Geosciences Center University of Göttingen Goldschmidtstrasse 3 Göttingen37077 Germany Department of Earth Sciences Uppsala University Villavägen 16 UppsalaS-75236 Sweden University of Côte d’Azur CNRS INRIA LJAD Nice France Institute of Applied Analysis and Numerical Simulation University of Stuttgart Pfaffenwaldring 57 Stuttgart70569 Germany FEC Universidade Estadual de Campinas Cidade Universitária R. Josiah Willard Gibbs 85 Campinas-SPCEP 13083-839 Brazil Institute of Earth Sciences University of Lausanne Building Geopolis UNIL-Mouline Lausanne1015 Switzerland Section de Mathématiques Université de Genève 2-4 rue du Lièvre CP 64 Genève1211 Switzerland Graduate Institute of Applied Geology National Central University Taiwan Center for Environmental Studies National Central University Taiwan Los Alamos National Laboratory New Mexico United States Department of Environmental Engineering Technical University of Denmark Bygningstorvet Building 115 Kgs. Lyngby2800 Denmark Numerical Simulation in Science Medicine and Engineering Group Institute of Computational Science Università della Svizzera italiana. Via G. Buffi 13 Lugano Ticino6900 Switzerland Marchuk Institute of Numerical Mathematics of Russian Academy of Sciences Moscow Russia ETH Zürich Geothermal Energy and Geofluids Group Institute of Geophysics Zürich8092 Switzerland

Flow in fractured porous media occurs in the earth’s subsurface, in biological tissues, and in man-made materials. Fractures have a dominating influence on flow processes, and the last decade has seen an extensive development of models and numerical methods that explicitly account for their presence. To support these developments, we present a portfolio of four benchmark cases for single-phase flow in three-dimensional fractured porous media. The cases are specifically designed to test the methods’ capabilities in handling various complexities common to the geometrical structures of fracture networks. Based on an open call for participation, results obtained with 17 numerical methods were collected. This paper presents the underlying mathematical model, an overview of the features of the participating numerical methods, and their performance in solving the benchmark cases. Copyright © 2020, The Authors. All rights reserved.

关键词： numerical methods

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Co-Assembly Induced Solid-State Stacking Transformation in Amino Acid-Based Crystals with Enhanced Physical Properties

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Angewandte Chemie 2022年第17期134卷

作者： Prof. Wei Ji Hui Yuan Dr. Bin Xue Dr. Sarah Guerin Dr. Hui Li Dr. Lei Zhang Yanqing Liu Dr. Linda J. W. Shimon Prof. Mingsu Si Prof. Yi Cao Prof. Wei Wang Prof. Damien Thompson Prof. Kaiyong Cai Prof. Rusen Yang Prof. Ehud Gazit Key Laboratory of Biorheological Science and Technology Ministry of Education The National “111” Project for Biomechanics and Tissue Repair Engineering College of Bioengineering Chongqing University Chongqing 400044 P. R. China School of Molecular Cell Biology and Biotechnology George S. Wise Faculty of Life Sciences Tel Aviv University Tel Aviv 6997801 Israel School of Advanced Materials and Nanotechnology Xidian University Xi'an 710126 China National Laboratory of Solid State Microstructure Department of Physics Nanjing University Nanjing 210093 Jiangsu China Department of Physics Bernal Institute University of Limerick Limerick V94 T9PX Ireland Science and Technology on Combustion and Explosion Laboratory Xi'an Modern Chemistry Research Institute Xi'an 710065 China CAEP Software Center for High Performance Numerical Simulation Beijing 100088 China Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education Lanzhou University Lanzhou 730000 China Department of Chemical Research Support Weizmann Institute of Science Rehovot 7610001 Israel

The physical characteristics of supramolecular assemblies composed of small building blocks are dictated by molecular packing patterns in the solid-state. Yet, the structure–property correlation is still not fully understood. Herein, we report the unexpected cofacial to herringbone stacking transformation of a small aromatic bipyridine through co-assembly with acetylated glutamic acid. The unique solid-state structural transformation results in enhanced physical properties of the supramolecular organizations. The co-assembly methodology was further expanded to obtain diverse molecular packings by different bipyridine and acetylated amino acid derivatives. This study presents a feasible co-assembly approach to achieve the solid-state stacking transformation of supramolecular organization and opens up new opportunities to further explore the relationship between molecular arrangement and properties of supramolecular assemblies by crystal engineering.

关键词： Amino Acids Co-Assembly Stacking Modes Supramolecular Chemistry

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Anisotropic and mutable magnetization in Kondo lattice CeSb2

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Chinese Physics B 2017年第6期26卷 319-323页

作者：张云朱燮刚胡丙锋谭世勇谢东华冯卫刘琴张文刘瑜宋海峰罗丽珠张政军赖新春 Science and Technology on Surface Physics and Chemistry Laboratory Department of Engineering Physics Tsinghua University Key Laboratory of Neutron Physics Institute of Nuclear Physics and ChemistryChina Academy of Engineering Physics Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Software Center for High Performance Numerical Simulation China Academy of Engineering Physics Key Laboratory of Advanced Materials (MOE) School of Materials Science and EngineeringTsinghua University

We have systematically studied the behaviors of the resistivity and magnetization of CeSb2 single crystals as a function of temperature and external field. Four anomalies in the resistivity/magnetization-versus-temperature curves are observed at low magnetic field. They are located at 15.5 K, 11.5 K, 9.5 K, and 6.5 K, corresponding to the paramagnetic–magnetically ordered state（MO）, MO-antiferromagnetic（AFM）, AFM–AFM, and AFM–ferromagnetic（FM） transitions, *** anomaly at 9.5 K is only visible with H‖[010] by magnetic susceptibility measurements, indicating that the AFM–AFM transition only happens along [010] direction in ab-plane. The four magnetic transitions are strongly suppressed by high external field. Finally, the field-temperature phase diagrams of CeSb2 with different orientations of the applied field in ab-plane are constructed and indicate the highly anisotropic nature of the magnetization of CeSb2.

关键词： CeSb2 electronic properties magnetic properties

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The PLATO mission

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Experimental Astronomy 2025年第3期59卷 1-111页

作者： Rauer, Heike Aerts, Conny Cabrera, Juan Deleuil, Magali Erikson, Anders Gizon, Laurent Goupil, Mariejo Heras, Ana Walloschek, Thomas Lorenzo-Alvarez, Jose Marliani, Filippo Martin-Garcia, César Mas-Hesse, J. Miguel O’Rourke, Laurence Osborn, Hugh Pagano, Isabella Piotto, Giampaolo Pollacco, Don Ragazzoni, Roberto Ramsay, Gavin Udry, Stéphane Appourchaux, Thierry Benz, Willy Brandeker, Alexis Güdel, Manuel Janot-Pacheco, Eduardo Kabath, Petr Kjeldsen, Hans Min, Michiel Santos, Nuno Smith, Alexis Suarez, Juan-Carlos Werner, Stephanie C. Aboudan, Alessio Abreu, Manuel Acuña, Lorena Adams, Moritz Adibekyan, Vardan Affer, Laura Agneray, François Agnor, Craig Aguirre Børsen-Koch, Victor Ahmed, Saad Aigrain, Suzanne Al-Bahlawan, Ashraf Alcacera Gil, Ma de los Angeles Alei, Eleonora Alencar, Silvia Alexander, Richard Alfonso-Garzón, Julia Alibert, Yann Allende Prieto, Carlos Almeida, Leonardo Alonso Sobrino, Roi Altavilla, Giuseppe Althaus, Christian Alvarez Trujillo, Luis Alonso Amarsi, Anish Ammler-von Eiff, Matthias Amôres, Eduardo Andrade, Laerte Antoniadis-Karnavas, Alexandros António, Carlos Aparicio del Moral, Beatriz Appolloni, Matteo Arena, Claudio Armstrong, David Aroca Aliaga, Jose Asplund, Martin Audenaert, Jeroen Auricchio, Natalia Avelino, Pedro Baeke, Ann Baillié, Kevin Balado, Ana Ballber Balagueró, Pau Balestra, Andrea Ball, Warrick Ballans, Herve Ballot, Jerome Barban, Caroline Barbary, Gaële Barbieri, Mauro Barceló Forteza, Sebastià Barker, Adrian Barklem, Paul Barnes, Sydney Barrado Navascues, David Barragan, Oscar Baruteau, Clément Basu, Sarbani Baudin, Frederic Baumeister, Philipp Bayliss, Daniel Bazot, Michael Beck, Paul G. Belkacem, Kevin Bellinger, Earl Benatti, Serena Benomar, Othman Bérard, Diane Bergemann, Maria Bergomi, Maria Bernardo, Pierre Biazzo, Katia Bignamini, Andrea Bigot, Lionel Billot, Nicolas Binet, Martin Biondi, David Biondi, Federico Birch, Aaron C. Bitsch, Bertram Bluhm Ceballos, Paz Victoria Bódi, Attila Bognár, Zsófia Boisse, Isabelle Bolmont, Emeline Bonanno, Alfio Bonavita, Institut für Planetenforschung Deutsches Zentrum für Luft- und Raumfahrt DLR Rutherfordstrasse 2 Berlin 12489 Germany Fachbereich Geowissenschaften Institut für Geologische Freie Universität Berlin Malteserstr. 74-100 Berlin 12249 Germany Institute of Astronomy KU Leuven Leuven Belgium CNRS CNES LAM Aix Marseille University Marseille France Max Planck Institute for Solar System Research Göttingen Germany LESIA Paris Observatory PSL University Sorbonne University Paris Cité University CNRS Meudon France ESTEC European Space Agency Noordwijk Netherlands ESAC European Space Agency Madrid Spain Centro de Astrobiología CSIC-INTA Campus ESAC Madrid Spain Center for Space and Habitability University of Bern Bern Switzerland INAF - Osservatorio Astrofisico di Catania Catania Italy Department of Physics and Astronomy University of Padua Padua Italy Department of Physics University of Warwick Coventry United Kingdom Astronomical Observatory of Padova INAF - Italian National Institute for Astrophysics Padua Italy Armagh Observatory and Planetarium College Hill Armagh United Kingdom Geneve Observatory University of Geneve Geneve Switzerland IAS University of Paris-Saclay Orsay France AlbaNove University Centre Stockholm University Stockholm Sweden Department of Astrophysics University of Vienna Vienna Austria Department of Astronomy University of Sao Paulo Sao Paulo Brazil Astronomical Institute of the Czech Academy of Sciences Ondřejov Czech Republic Department of Physics and Astronomy Aarhus University Aarhus Denmark Institute for Space Research SRON Leiden Netherlands Instituto de Astrofísica e Ciências do Espaço CAUP Universidade do Porto Porto Portugal Departamento de Física e Astronomia Faculdade da Ci ncias Universidade do Porto Porto Portugal Mullard Space Science Laboratory University College London Holmbury Saint Mary United Kingdom Dept. Theoretical Physics and the Cosmos University of Granada Granada Spain Centre for Plan

PLATO (PLAnetary Transits and Oscillations of stars) is ESA’s M3 mission designed to detect and characterise extrasolar planets and perform asteroseismic monitoring of a large number of stars. PLATO will detect small planets (down to <2REarth) around bright stars (<11 mag), including terrestrial planets in the habitable zone of solar-like stars. With the complement of radial velocity observations from the ground, planets will be characterised for their radius, mass, and age with high accuracy (5%, 10%, 10% for an Earth-Sun combination respectively). PLATO will provide us with a large-scale catalogue of well-characterised small planets up to intermediate orbital periods, relevant for a meaningful comparison to planet formation theories and to better understand planet evolution. It will make possible comparative exoplanetology to place our Solar System planets in a broader context. In parallel, PLATO will study (host) stars using asteroseismology, allowing us to determine the stellar properties with high accuracy, substantially enhancing our knowledge of stellar structure and evolution. The payload instrument consists of 26 cameras with 12cm aperture each. For at least four years, the mission will perform high-precision photometric measurements. Here we review the science objectives, present PLATO‘s target samples and fields, provide an overview of expected core science performance as well as a description of the instrument and the mission profile towards the end of the serial production of the flight cameras. PLATO is scheduled for a launch date end 2026. This overview therefore provides a summary of the mission to the community in preparation of the upcoming operational phases. © The Author(s) 2025.

关键词： Asteroseismology Exoplanets PLATO mission

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Dynamical Friedel oscillations of a Fermi sea

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Physical Review B 2018年第7期97卷 075151-075151页

作者： J. M. Zhang Y. Liu Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials College of Physics and Energy Fujian Normal University Fuzhou 350007 China Fujian Provincial Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices Xiamen 361005 China Institute of Applied Physics and Computational Mathematics Beijing 100088 China Software Center for High Performance Numerical Simulation China Academy of Engineering Physics Beijing 100088 China

We study the scenario of quenching an interaction-free Fermi sea on a one-dimensional lattice ring by suddenly changing the potential of a site. From the point-of-view of the conventional Friedel oscillation, which is a static or equilibrium problem, it is of interest what temporal and spatial oscillations the local sudden quench will induce. numerically, the primary observation is that for a generic site, the local particle density switches between two plateaus periodically in time. Making use of the proximity of the realistic model to an exactly solvable model and employing the Abel regularization to assign a definite value to a divergent series, we obtain an analytical formula for the heights of the plateaus, which turns out to be very accurate for sites not too close to the quench site. The unexpect relevance and the incredible accuracy of the Abel regularization are yet to be understood. Eventually, when the contribution of the defect mode is also taken into account, the plateaus for those sites close to or on the quench site can also be accurately predicted. We have also studied the infinite lattice case. In this case, ensuing the quench, the out-going wave fronts leave behind a stable density oscillation pattern. Because of some interesting single-particle property, this dynamically generated Friedel oscillation differs from its conventional static counterpart only by the defect mode.

关键词： Nonequilibrium statistical mechanics Nonequilibrium lattice models Two-dimensional electron gas Nonperturbative methods Tight-binding model

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End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems 32

End-to-end symmetry preserving inter-atomic potential energy...

引用

32nd Conference on Neural Information Processing Systems, NeurIPS 2018

作者： Zhang, Linfeng Han, Jiequn Wang, Han Saidi, Wissam A. Car, Roberto Weinan, E. Program in Applied and Computational Mathematics Princeton University United States Institute of Applied Physics and Computational Mathematics China CAEP Software Center for High Performance Numerical Simulation China Department of Mechanical Engineering and Materials Science University of Pittsburgh United States Department of Chemistry Department of Physics Princeton University United States Princeton Institute for the Science and Technology of Materials Princeton University United States Department of Mathematics Princeton University United States Beijing Institute of Big Data Research China

Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develop Deep Potential - Smooth Edition (DeepPot-SE), an end-to-end machine learning-based PES model, which is able to efficiently represent the PES of a wide variety of systems with the accuracy of ab initio quantum mechanics models. By construction, DeepPot-SE is extensive and continuously differentiable, scales linearly with system size, and preserves all the natural symmetries of the system. Further, we show that DeepPot-SE describes finite and extended systems including organic molecules, metals, semiconductors, and insulators with high fidelity. © 2018 Curran Associates Inc..All rights reserved.

关键词： Potential energy

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

arXiv

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arXiv 2023年

作者： Bosoni, Emanuele Beal, Louis Bercx, Marnik Blaha, Peter Blügel, Stefan Bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K.H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M.A. Petretto, Guido Pickard, Chris J. Poncé, Samuel Rignanese, Gian-Marco Rubel, Oleg Ruh, Thomas Sluydts, Michael Vanpoucke, Danny E.P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, Bonan Pizzi, Giovanni Institut de Ciència de Materials de Barcelona ICMAB-CSIC Campus UAB Bellaterra08193 Spain Univ. Grenoble-Alpes CEA IRIG-MEM-L Sim Grenoble38000 France LausanneCH-1015 Switzerland Institute for Materials Chemistry Technical University of Vienna Getreidemarkt 9/165-TC ViennaA-1060 Austria Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich JARA JülichD-52425 Germany Forschungszentrum Jülich JülichD-52425 Germany Department of Electromechanical Systems and Metal Engineering Ghent University Belgium Ghent University Belgium Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Norwegian EuroHPC Competence Center Sigma2 AS Norway SINTEF Industry Materials Physics Oslo Norway Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Université catholique de Louvain Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium LausanneCH-1015 Switzerland Kongens Lyngby2800 Denmark VilligenCH-5232 Switzerland University of Vienna Faculty of Physics Center for Computational Materials Science Kolingasse 14-16 ViennaA-1090 Austria VASP Software GmbH Sensengasse 8 ViennaA-1090 Austria Helmholtz-Zentrum Dresden-Rossendorf GörlitzD-02826 Germany Center for Sustainable Systems Design University of Paderborn PaderbornD-33098 Germany OCAS NV ArcelorMittal Global R&D Gent Pres. J. F. Kennedylaan 3 ZelzateB-9060 Belgium Dynamics of Condensed Matter Theoretical Chemistry University of Paderborn PaderbornD-33098 Germany HPE HPC EMEA Research Lab BaselCH-4051 Switzerland Department of Materials Science & Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Advanced Institute for Materials Research Tohoku University 2-1-1 Katahira Aoba Sendai980-8577 Japan Department of Materials Science and Engineering McMaster University 1280 Main Street West HamiltonONL8S 4L8 Canada ePot

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies). © 2023, CC BY.

关键词： Density functional theory

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Spin-triplet excitonic insulator: The case of graphone

arXiv

引用

arXiv 2019年

作者： Jiang, Zeyu Lou, Wenkai Liu, Yu Li, Yuanchang Song, Haifeng Chang, Kai Duan, Wenhui Zhang, Shengbai State Key Laboratory of Low-Dimensional Quantum Physics Collaborative Innovation Center of Quantum Matter Department of Physics Tsinghua University Beijing100084 China SKLSM Institute of Semiconductors Chinese Academy of Sciences P.O. Box 912 Beijing100083 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing100088 China Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing100081 China CAEP Software Center for High Performance Numerical Simulation Beijing100088 China CAS Center for Excellence in Topological Quantum Computation University of Chinese Academy of Sciences Beijing100190 China Institute for Advanced Study Tsinghua University Beijing100084 China Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States

While various excitonic insulators have been studied in the literature, due to the perceived too-small spin splitting, spin-triplet excitonic insulator is rare. In two-dimensional systems such as a graphone, however, it is possible, as revealed by first-principles calculations coupled with Bethe-Salpeter equation. The critical temperature, given by an effective Hamiltonian, is 11.5 K. While detecting excitonic insulators is still a daunting challenge, the condensation of triplet excitons will result in spin superfluidity, which can be directly measured by a transport experiment. Nonlocal dielectric screening also leads to an unexpected phenomenon, namely, an indirect-to-direct transition crossover between single-particle band and exciton dispersion in graphone, which offers yet another test by experiment. Copyright © 2019, The Authors. All rights reserved.

关键词： Calculations

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Magnetic and topological transitions in three-dimensional topological Kondo insulator

arXiv

引用

arXiv 2018年

作者： Li, Huan Wang, Zhi-Yong Zheng, Xiao-Jun Liu, Yu Zhong, Yin College of Science Guilin University of Technology Guilin541004 China Institute of Applied Physics and Computational Mathematics Beijing100088 China Software Center for High Performance Numerical Simulation China Academy of Engineering Physics Beijing100088 China Center for Interdisciplinary Studies & Key Laboratory for Magnetism and Magnetic Materials of the MoE Lanzhou University Lanzhou730000 China

By using an extended slave-boson method, we draw a global phase diagram summarizing both magnetic phases and paramagnetic (PM) topological insulating phases (TIs) in three-dimensional topological Kondo insulator (TKI). By including electron hopping (EH) up to third neighbor, we identify four strong topological insulating (STI) phases and two weak topological insulating (WTI) phases, then the PM phase diagrams characterizing topological transitions between these TIs are depicted as functions of EH, f-electron energy level and hybridization constant. We also find an insulator-metal transition from a STI phase which has surface Fermi rings and spin textures in qualitative agreement to TKI candidate SmB6. In weak hybridization regime, anti-ferromagnetic (AF) order naturally arises in the phase diagrams, and depending on how the magnetic boundary crosses the PM topological transition lines, AF phases are classified into AF topological insulator (AFTI) and non-topological AF insulator (nAFI), according to their Z2 indices. In two small regions of parameter space, two distinct topological transition processes between AF phases occur, leading to two types of AFTI, showing distinguishable surface dispersions around their Dirac points. Copyright © 2018, The Authors. All rights reserved.

关键词： Phase diagrams

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A structural modeling approach to the solid-solution materials based on the similar atomic environment

arXiv

引用

arXiv 2018年

作者： Tian, Fuyang Lin, De-Ye Song, Hongquan Gao, Xingyu Zhao, Ya-Fan Song, Hai-Feng Institute for Applied Physics University of Science and Technology Beijing Beijing100083 China Software Center for High Performance Numerical Simulation China Academy of Engineering Physics Beijing100088 China Institute of Applied Physics and Computational Mathematics Beijing100088 China School of Physics Normal University of Zhoukou Zhoukou Henan province466001 China

Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a new structural modeling approach to solid-solution materials. Firstly, the description of atomic environment (AE) of an atom on sublattice in solid solution is introduced based on the concepts of atom cluster and lattice cluster. The average atomic environment of elements in the same sublattice for a certain supercell configuration could be calculated and the similarity to the desired fully disordered or short-range ordered (SRO) structure could be quantitatively evaluated. Based on the assumption that the structure model should have similar atomic environment (SAE) of the desired structure, the SAE approach is proposed by transferring the structural modeling for solid solution to an optimization problem in the configuration space. A new type of SRO parameter based on AE is introduced and the SRO could be naturally included in the SAE objective function, which could offer finer description of SRO in solid solution. Secondly, we pay efforts to enhance the practicality and functionality of this approach, including appropriate weight functions for atom clusters, implementation techniques in Metropolis Monte Carlo sampling, and support for all 230 space groups. Furthermore, the newly introduced SRO parameters are treated as constraints of the optimization problem to construct solid solution. Taking the typical quinary CoCrFeMnNi high-entropy alloy, continuous solid-solution binary TaW alloy and ternary CoCrNi medium-entropy alloy with SRO as prototypes, we apply our method in combination with ab initio calculations to investigate the structural properties and compare the calculated results with experiments. Copyright © 2018, The Authors. All rights reserved.

关键词： Calculations

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