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Structural-Stability Study of Antiperovskite Na3OCl for Na-Rich Solid Electrolyte

Tan-Lien Pham1,‡, Woon Ih Choi2,*,‡, Aamir Shafique1, Hye Jung Kim3, Munbo Shim2, Kyoungmin Min4, Won-Joon Son2, Inkook Jang2, Dae Sin Kim2 et al.

Mauro Boero5, Carlo Massobrio5, Guido Ori5, Hyo Sug Lee6, and Young-Han Shin1,†

  • 1Department of Physics, Multiscale Materials Modeling Laboratory, University of Ulsan, Ulsan 44610, Republic of Korea
  • 2Computational Science and Engineering (CSE) Team, Innovation Center, Samsung Electronics, Hwaseong-si 18448, Republic of Korea
  • 3Department of Physics, Pusan National University, Busan 46241, Republic of Korea
  • 4School of Mechanical Engineering, Soongsil University, 369 Sangdo-ro, Dongjak-gu, Seoul 06978, Republic of Korea
  • 5Université de Strasbourg, CNRS, Institut de Physique et Chimie des Matériaux de Strasbourg, UMR 7504, Strasbourg F-67034, France
  • 6Samsung Advanced Institute of Technology, Suwon 16678, Republic of Korea

  • *wooni.choi@samsung.com
  • †hoponpop@ulsan.ac.kr
  • ‡These two authors contributed equally.
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Phys. Rev. Applied 19, 034004 – Published 1 March, 2023

DOI: https://doi.org/10.1103/PhysRevApplied.19.034004

Abstract

The structural phase transition of the high-symmetry cubic phase of antiperovskite Na3OCl is investigated by computing the phonon band structures of 14 different polymorphs with distinct types of ONa6 octahedral tilting. The resulting P-T phase diagram shows that, at high temperature and low pressure, the high-symmetry cubic structure with Pm3¯m symmetry is the most stable phase. At low temperature and high pressure, on the other hand, the monoclinic structure with P21/m symmetry becomes the most stable phase. In between those two, there is a region in the phase diagram where the orthorhombic structure with Bmmb symmetry is the most stable phase. To improve upon the quasiharmonic results, we do additional calculations in the framework of the self-consistent phonon (SCP) theory, including lattice anharmonicity by using cubic and quartic interatomic force constants (IFCs). This is particularly important for the high-symmetry cubic phase. We find that by decreasing the temperature, the frequency of the soft phonon at the M and R symmetry points gradually shifts to lower values. From these results, we can infer that a phase transition occurs around 166–195 K upon soft-mode condensation. Due to the proximity of the soft-mode frequencies at both symmetry points R and M, we expect a cubic-to-orthorhombic phase transition to be realized via simultaneous condensation of the two octahedral tilting modes.

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Phys. Rev. Applied 19, 034004– Published 1 March, 2023
  • Received 20 July 2022
  • Revised 30 November 2022
  • Accepted 20 December 2022
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