Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu7PSe6

Gupta, Mayanak K.; Ding, Jingxuan; Bansal, Dipanshu; Abernathy, Douglas L.; Ehlers, Georg; Osti, Naresh C.; Zeier, Wolfgang G.; Delaire, Olivier

doi:10.1002/aenm.202200596

Title: Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu₇PSe₆

Journal Article · Sun May 08 00:00:00 EDT 2022 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.202200596· OSTI ID:1870203

Gupta, Mayanak K. ^[1]; Ding, Jingxuan ^[1]; Bansal, Dipanshu ^[2];

^[3];

^[3]; Zeier, Wolfgang G. ^[4];

^[1]

Duke Univ., Durham, NC (United States)
Indian Institute of Technology Bombay, Mumbai (India)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Munster (Germany)

Abstract The quest for advanced superionic materials requires understanding their complex atomic dynamics, but detailed studies of the interplay between lattice vibrations and ionic diffusion remain scarce. Here inelastic and quasielastic neutron scattering measurements in the superionic argyrodite Cu ₇ PSe ₆ are reported, combined with molecular dynamics (MD) based on ab initio and machine‐learned potentials, providing critical insights into the atomistic mechanisms underlying fast ion conduction. The results reveal how long‐range Cu diffusion is limited by intercluster hopping, controlled by selective anharmonic phonons of the crystalline framework. Further, the Green–Kubo simulations reproduce the ultralow lattice thermal conductivity and identify contributions from mobile ions, phonons, and their cross‐correlations. The mode resolved analysis shows that the thermal conductivity is dominated by low‐energy acoustic phonon modes of the overall crystal framework. The analysis of mode‐resolved spectral functions further show that vibrational modes with significant Cu contributions are strongly damped, corresponding to the breakdown of associated phonon quasiparticles. These results highlight the importance of strongly anharmonic effects in superionic systems, in which the traditional quasiharmonic phonon picture is insufficient, and pave the way toward combining machine‐learning accelerated simulations with neutron scattering experiments to rationalize the complex atomic dynamics underlying ionic and thermal transport.

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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). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: AC05-00OR22725; SC0019978; SC0019299; AC02-05CH11231; DE‐AC02‐05CH11231

OSTI ID:: 1870203

Alternate ID(s):: OSTI ID: 1866885

Journal Information:: Advanced Energy Materials, Vol. 12, Issue 23; ISSN 1614-6832

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu7PSe6

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Title: Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu₇PSe₆