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- W4286247661 abstract "Abstract The contribution of nuclear quantum effects (NQEs) to the kinetics and dynamics of interstitial H isotopes in face-centered cubic Pd was intensively investigated using several path-integral techniques, along with a newly developed machine-learning interatomic potential based on artificial neural networks for Pd–H alloys. The diffusion coefficients ( D ) of protium, deuterium, and tritium in Pd were predicted over a wide temperature range (50–1500 K) based on quantum transition-state theory (QTST) combined with path-integral molecular-dynamics simulations. The importance of NQEs even at high temperatures was illustrated in terms of the characteristic temperature dependence of the activation free energies for H-isotope migration in Pd. This illuminates the overall picture of anomalous D crossovers among the three H isotopes in Pd. In addition, the D of protium in Pd was directly computed using two approximate quantum-dynamics methods based on Feynman’s path-integral theory, i.e. centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD), in the temperature range 370–1500 K. The D values obtained from the CMD and RPMD simulations were very similar and agreed better with the reported experimental values than the QTST results in this temperature range. Our machine learning-based path-integral calculations elucidate the underlying quantum nature of the ‘reversed S’-type nonlinear behavior of D for the three H isotopes in Pd on the Arrhenius plots." @default.
- W4286247661 created "2022-07-21" @default.
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- W4286247661 date "2022-07-01" @default.
- W4286247661 modified "2023-10-01" @default.
- W4286247661 title "Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium" @default.
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- W4286247661 doi "https://doi.org/10.1088/2515-7655/ac7e6b" @default.
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