Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na3PSe4 as a Solid-State Electrolyte

Gupta, Mayanak K.; Ding, Jingxuan; Lin, Hung-Min; Hood, Zachary; Osti, Naresh C.; Abernathy, Douglas L.; Yakovenko, Andrey A.; Wang, Hui; Delaire, Olivier

doi:10.1021/acs.chemmater.4c01553

Title: Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na₃PSe₄ as a Solid-State Electrolyte

Journal Article · 24 November 2024 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.4c01553 · OSTI ID:2479022

Gupta, Mayanak K. ^[1]; Ding, Jingxuan ^[2]; Lin, Hung-Min ^[2];

^[3];

^[4];

^[4]; Yakovenko, Andrey A. ^[5];

^[6];

^[2]

Duke Univ., Durham, NC (United States); Bhabha Atomic Research Centre (BARC), Mumbai (India); Homi Bhabha National Institute, Mumbai (India)
Duke Univ., Durham, NC (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Univ. of Louisville, KY (United States)

The atomic dynamics of Na₃PSe₄ were investigated using a combination of neutron scattering experiments and ab initio and machine-learned molecular dynamics simulations to probe the interplay of fast ionic diffusion with atomic vibrations (phonons) of the host lattice. Our results reveal the existence of low-energy vibrational modes, simultaneously involving motions of Na⁺ ions and framework polyanion subunits, and show that these modes become strongly overdamped in the superionic regime as they couple with the Na⁺ hopping process. In particular, the Na+ migration energy landscape is strongly impacted by low-energy phonons derived from a soft acoustic branch of the host lattice, which modulates the diameter of the Na⁺ diffusion channel at the bottleneck. We find that an additional factor for the enhanced Na⁺ conductivity in Na₃PSe₄ is the presence of Na-vacancies, which also affect the low-frequency dynamics and thermal vibration amplitudes, pointing to an interplay between Na⁺ vacancies and host dynamics, jointly enhancing ionic diffusivity. Finally, we investigate the origin of ultralow thermal conductivities in Na₃PSe₄ and Na₃PS₄ using Green–Kubo simulations and find that low-energy acoustic phonon modes of the overall crystal framework provide a dominant contribution to the thermal conductivity.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725; SC0019978; SC0023286; AC02-06CH11357; AC02-05CH11231

OSTI ID:: 2479022

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 23 Vol. 36; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Journal Article · 2021 · Energy & Environmental Science · OSTI ID:1840971

Gupta, Mayanak K.; Ding, Jingxuan; Osti, Naresh C.; +5 more

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ab initio molecular dynamics
diffusion
energy
lattices
phonons

Title: Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na3PSe4 as a Solid-State Electrolyte

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Title: Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na₃PSe₄ as a Solid-State Electrolyte