Publication date: 10th April 2024
LaH2.75O0.125 is known as an excellent H conductor with an activation barrier of 0.3-0.4 eV. The Arrhenius plot of experimentally measured ionic conductivity versus the reciprocal of temperature (1/T) of LaH2.8O0.1 appears to bend at ~350 K. A transition between two quasi-linear Arrhenius regimes of the self-diffusion coefficient below and above a critical temperature around ~440 K, instead of a single linear Arrhenius regime, cannot be ruled out in using neural network potential (NNP) based molecular dynamics (MD) simulation results of LaH2.75O0.125. [1]
I conducted neural network potential-based molecular dynamics (MD) simulations using the Matlantis package. A critical temperature Tc exists where the activation barrier is 0.35 and 0.20 eV below and above Tc, respectively. Checking the variance of O positions regardless of the time step reveals that O can diffuse when the temperature T>Tc, resulting in low activation barrier paths. Use of MD simulations with various O and La mass points out the coexistence of the original diffusion process with an activation barrier of 0.25 eV and the 0.20 eV process above Tc.
The O and La also have strongly anharmonic characters, which may be contributing to the high ionic conductivity of LaH2.75O0.125.
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