Kloppenburg, Jan, Bartok-Partay, Livia, Jónsson, Hannes and Caro , Miguel A. (2023) A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles. Journal of Chemical Physics, 58 (13). 134704 . doi:10.1063/5.0143891 ISSN 0021-9606.
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Abstract
A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on density-functional theory (DFT) data computed for bulk, surfaces, and nanostructured platinum, in particular nanoparticles. Across the range of tested properties, which include bulk elasticity, surface energetics, and nanoparticle stability, this potential shows excellent transferability and agreement with DFT, providing state-of-the-art accuracy at a low computational cost. We showcase the possibilities for modeling of Pt systems enabled by this potential with two examples: the pressure–temperature phase diagram of Pt calculated using nested sampling and a study of the spontaneous crystallization of a large Pt nanoparticle based on classical dynamics simulations over several nanoseconds.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QA Mathematics Q Science > QD Chemistry |
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry |
| Library of Congress Subject Headings (LCSH): | Platinum, Platinum catalysts, Nanostructured materials, Nanotechnology, Gaussian processes -- Data processing, Machine learning -- Mathematical models |
| Journal or Publication Title: | Journal of Chemical Physics |
| Publisher: | American Institute of Physics |
| ISSN: | 0021-9606 |
| Official Date: | 3 April 2023 |
| Dates: | Date Event 3 April 2023 Available 10 March 2023 Available 8 March 2023 Accepted |
| Volume: | 58 |
| Number: | 13 |
| Article Number: | 134704 |
| DOI: | 10.1063/5.0143891 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Open Access (Creative Commons open licence) |
| Date of first compliant deposit: | 14 March 2023 |
| Date of first compliant Open Access: | 14 March 2023 |
| RIOXX Funder/Project Grant: | Project/Grant ID RIOXX Funder Name Funder ID EP/T000163/1 [EPSRC] Engineering and Physical Sciences Research Council |
| Related URLs: | |
| URI: | https://wrap.warwick.ac.uk/174368/ |
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