Molecular dynamics simulations of cubic LLZO at 700 K Article Swipe

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Samuel W. Coles ·

YOU? · · 2024 · Open Access · · DOI: https://doi.org/10.5281/zenodo.10532133

Classical molecular dynamics were run using the metalwalls code [doi:10.21105/joss.02373]. We used the DIPPIM polarisable ion force field, as parameterised by Burbano et al. [doi:10.1103/physrevlett.116.135901], due to its proven accuracy in accounting for the effect of ion polarisability on diffusion [doi:10.1088/0953-8984/5/17/004, doi:10.1103/physrevlett.116.135901]. We simulated the cubic phase of LLZO in NVT ensemble at a temperature of 700 K. Simulations were run for 6 ns with a 2 fs timestep. To control temperature, we used a Nosé-Hoover thermostat, with a relaxation time of 121 fs (5000 $\hbar / E_{h}$) [doi:10.1063/1.447334, doi:10.1103/physreva.31.1695, doi:10.1063/1.463940]. Simulations were performed using 2 × 2 × 2 supercells with 1536 atoms following the same protocol as in [doi:10.1103/physrevlett.116.135901].

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Molecular dynamics Statistical physics Dynamics (music) Materials science Chemical physics Computer science Chemistry Psychology Physics Computational chemistry Pedagogy

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Language: en
Landing Page: https://doi.org/10.5281/zenodo.10532133
OA Status: green
Related Works: 10
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OpenAlex ID: https://openalex.org/W4393893690

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DOI: https://doi.org/10.5281/zenodo.10532133

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Title: Molecular dynamics simulations of cubic LLZO at 700 K

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Language: en

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Publication year: 2024

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Publication date: 2024-01-19

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Authors: Samuel W. Coles

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Landing page: https://doi.org/10.5281/zenodo.10532133

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OA URL: https://doi.org/10.5281/zenodo.10532133

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Concepts: Molecular dynamics, Statistical physics, Dynamics (music), Materials science, Chemical physics, Computer science, Chemistry, Psychology, Physics, Computational chemistry, Pedagogy

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