Development of a ReaxFF potential for Au-Pd.

Autor:	Rusalev YV; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia., Motseyko AV; Institute of Physics, Southern Federal University, Stachki 194, Rostov-on-Don 344090, Russia., Guda AA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia., Guda SA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia.; Institute of mathematics, mechanics and computer science, Southern Federal University, Milchakova 8a, 344090 Rostov-on-Don, Russia., Soldatov AV; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia., Ter-Oganessian NV; Institute of Physics, Southern Federal University, Stachki 194, Rostov-on-Don 344090, Russia.
Jazyk:	angličtina
Zdroj:	Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2022 Dec 14; Vol. 35 (6). Date of Electronic Publication: 2022 Dec 14.
DOI:	10.1088/1361-648X/aca250
Abstrakt:	The bimetallic alloys often outperform their single-component counterparts due to synergistic effects. Being widely known, the Au-Pd alloy is a promising candidate for the novel heterogeneous nanocatalysts. Rational design of such systems requires theoretical simulations under ambient conditions. Ab initio quantum-mechanical calculations employ the density functional theory (DFT) and are limited to the systems with few tens of atoms and short timescales. The alternative solution implies development of reliable atomistic potentials. Among different approaches ReaxFF combines chemical accuracy and low computational costs. However, the development of a new potential is a problem without unique solution and thus requires accurate validation criteria. In this work we construct ReaxFF potential for the Au-Pd system based on ab initio DFT calculations for bulk structures, slabs and nanoparticles with different stoichiometry. The validation was performed with molecular dynamics and Monte-Carlo calculations. We present several optimal parametrizations that describe experimental bulk mechanical and thermal properties, atomic order-disorder phase transition temperatures and the resulting ordered crystal structures. (© 2022 IOP Publishing Ltd.)
Databáze:	MEDLINE
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