Bulletin of the American Physical Society
APS March Meeting 2023
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N28: Computational Design, Understanding and Discovery of Novel Materials V
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 220
Sponsoring
Unit:
DMP
Chair: Jorge Munoz, University of Texas at El Paso
Abstract: N28.00008 : Expanding two-dimensional databases by combining exhaustive search and machine learning
1:18 PM–1:30 PM
Presenter:
Aldo H Romero
(West Virginia University)
Authors:
Aldo H Romero
(West Virginia University)
Ludger Witz
(Luxembourg University, Luxembourg)
Hai-Chen Wang
(Institut fuer Physik, Martin-Luther-Universitat Halle-Wittenberg)
Jonathan Schmidt
(Institut fuer Physik, Martin-Luther-Universitat Halle-Wittenberg)
Miguel A Marques
(Institut fuer Physik, Martin-Luther-Universitat Halle-Wittenberg)
layered groups while restricting our search to neutral compounds which follow the electronegativity Pauling test. Most elements of the periodic table were considered except
radioactive elements and rare gases. A selected set of oxidation states were used based on experimental feedback, allowing our materials to be proner to synthesis. A screening procedure is developed where pre-optimized structures are obtained by using a crafted universal potential, which is trained by using structures, energies, and forces fully optimized from DFT. We report an unprecedented amount of unreported two-dimensional structures containing the vast majority of elements in the periodic table. Using the obtained structures, we are to decorate nearly all Platonic and Archimedean tesselations and their dual Laves or Catalan tilings. We also report a vibrant space of polymorphism over materials with similar chemical compositions. We further accelerate the exploration of the available chemical space by training a machine learning prototype search by using the structures and energies found in the exhaustive search. We can then report more than 6500 compounds with energies below 250 meV/atom of the convex hull, only over binaries and ternaries.
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