Transferability of Zr-Zr interatomic potentials
نویسندگان
چکیده
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations alloys. These can provide critical insight in the in-reactor behaviour nuclear fuel cladding and structural components exposed, but results are strongly sensitive choice potential. We a comprehensive comparison 13 popular potentials, assess their ability reproduce key physical, mechanical, thermodynamic properties Zr. lattice parameters, thermal expansion, melting point, volume-energy response, allotropic phase stability, elastic properties, point defect energies, compare them experimental ab-initio values. No potential was found outperform all others on aspects, for every metric considered here, at least one reliable results. Older embedded-atom method (EAM) tend excel 2-3 metrics each, cost poorer transferability. The two highest-performing overall, with complementary strengths weaknesses, were 2021 angular-dependent Smirnova Starikov (Comp. Mater. Sci. 197, 110581) 2019 Wimmer et al (J. Nucl. 532, 152055). All trained through machine learning algorithms proved lower overall accuracy, less transferability, than simpler computationally faster available. Point structures energies is where greatest divergence accuracy observed. created maps that will help modellers select most suitable specific application, which may identify areas improvement future potentials.
منابع مشابه
Tetrahedral correlations in 80 Zr and 98 Zr
K. Zberecki,1 P. Magierski,1 P.-H. Heenen,2 and N. Schunck3,4 1Faculty of Physics, Warsaw University of Technology, ul. Koszykowa 75, PL-00-662 Warsaw, Poland 2Service de Physique Nucléaire Théorique, U.L.B-C.P. 229, B-1050 Brussels, Belgium 3Institute of Theoretical Physics, ul. Hoza 69, PL-00-631 Warsaw, Poland 4University of Surrey, Guildford GU2 7XH, United Kingdom (Received 21 April 2006; ...
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ژورنال
عنوان ژورنال: Journal of Nuclear Materials
سال: 2023
ISSN: ['1873-4820', '0022-3115']
DOI: https://doi.org/10.1016/j.jnucmat.2023.154391