A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

Autor: Matthew J. McDermott, Shyam S. Dwaraknath, Kristin A. Persson

Publikováno v: Nature Communications, Vol 12, Iss 1, Pp 1-12 (2021)

Predictive computational approaches are fundamental to accelerating solid-state inorganic synthesis. This work demonstrates a computational tractable approach constructed from available thermochemistry data and based on a graph-based network model fo

Externí odkaz: https://doaj.org/article/38056a546c614468a2aed7df9ba8906d

Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO

Autor: Paul K, Todd, Allison, Wustrow, Rebecca D, McAuliffe, Matthew J, McDermott, Gia Thinh, Tran, Brennan C, McBride, Ethan D, Boeding, Daniel, O'Nolan, Chia-Hao, Liu, Shyam S, Dwaraknath, Karena W, Chapman, Simon J L, Billinge, Kristin A, Persson, Ashfia, Huq, Gabriel M, Veith, James R, Neilson

Publikováno v: Inorganic chemistry. 59(18)

In the synthesis of complex oxides, solid-state metathesis provides low-temperature reactions where product selectivity can be achieved through simple changes in precursor composition. The influence of precursor structure, however, is less understood

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::326a0f157254ffb6412c45b75d7d3d2c
https://pubmed.ncbi.nlm.nih.gov/32866379

A representation-independent electronic charge density database for crystalline materials.

Autor: Shen JX; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, 94720, USA.; Lawrence Livermore National Laboratory, Livermore, USA., Munro JM; Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Horton MK; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, 94720, USA.; Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Huck P; Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Dwaraknath S; Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Persson KA; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, 94720, USA. kapersson@lbl.gov.; Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA. kapersson@lbl.gov.

Publikováno v: Scientific data [Sci Data] 2022 Oct 28; Vol. 9 (1), pp. 661. Date of Electronic Publication: 2022 Oct 28.

OPTIMADE, an API for exchanging materials data.

Autor: Andersen CW; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Armiento R; Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden., Blokhin E; Tilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany.; Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia., Conduit GJ; Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom., Dwaraknath S; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Evans ML; Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Fekete Á; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Department of Physics, King's College London, London, United Kingdom., Gopakumar A; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Gražulis S; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.; Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, LT-03225, Vilnius, Lithuania., Merkys A; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania., Mohamed F; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Oses C; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Pizzi G; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Rignanese GM; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. gian-marco.rignanese@uclouvain.be., Scheidgen M; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Talirz L; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), École Polytechnique Fédérale de Lausanne, 1951, Sion, Switzerland., Toher C; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Winston D; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Aversa R; National Research Council-Istituto Officina dei Materiali (CNR-IOM), 34136, Trieste, Italy.; Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany., Choudhary K; Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA., Colinet P; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Curtarolo S; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Di Stefano D; Ansys, 300 Rustat House, 62 Clifton Rd, Cambridge, CB1 7EG, United Kingdom., Draxl C; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Er S; Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, 5612 AJ, Eindhoven, The Netherlands., Esters M; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Fornari M; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan, 48859, USA., Giantomassi M; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Govoni M; Argonne National Laboratory, Lemont, IL, 60439, USA., Hautier G; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA., Hegde V; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Horton MK; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Huck P; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Huhs G; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Hummelshøj J; Toyota Research Institute (TRI), Los Altos, California, 94022, USA., Kariryaa A; Department of Computer Science, University of Copenhagen, Universitetsparken 1, 2100, Copenhagen, Denmark., Kozinsky B; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts, 02138, USA.; Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts, 02142, USA., Kumbhar S; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Liu M; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Marzari N; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Morris AJ; School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom., Mostofi AA; Departments of Materials and Physics, and the Thomas Young Centre, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom., Persson KA; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.; Department of Material Science and Engineering, Hearst Mining Memorial Building, UC Berkeley, Berkeley, CA, 94720, USA., Petretto G; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Purcell T; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Ricci F; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Rose F; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Scheffler M; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Speckhard D; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Uhrin M; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Vaitkus A; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania., Villars P; Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia., Waroquiers D; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Wolverton C; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Wu M; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Yang X; Computer Network Information Center, Chinese Academy of Sciences, Beijing, China.; University of Chinese Academy of Sciences, Beijing, China.

Publikováno v: Scientific data [Sci Data] 2021 Aug 12; Vol. 8 (1), pp. 217. Date of Electronic Publication: 2021 Aug 12.

A framework for quantifying uncertainty in DFT energy corrections.

Autor: Wang A; Department of Materials Science and Engineering, University of California, Berkeley, CA, 94720, USA., Kingsbury R; Department of Materials Science and Engineering, University of California, Berkeley, CA, 94720, USA., McDermott M; Department of Materials Science and Engineering, University of California, Berkeley, CA, 94720, USA.; Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA., Horton M; Department of Materials Science and Engineering, University of California, Berkeley, CA, 94720, USA.; Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA., Jain A; Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA., Ong SP; Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA.; University of California San Diego, La Jolla, CA, 92093, USA., Dwaraknath S; Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA., Persson KA; Department of Materials Science and Engineering, University of California, Berkeley, CA, 94720, USA. kapersson@lbl.gov.; Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA. kapersson@lbl.gov.; Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, 94720, USA. kapersson@lbl.gov.

Publikováno v: Scientific reports [Sci Rep] 2021 Jul 29; Vol. 11 (1), pp. 15496. Date of Electronic Publication: 2021 Jul 29.