---
_id: '14605'
abstract:
- lang: eng
  text: The phonon transport mechanisms and ultralow lattice thermal conductivities
    (κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein,
    we study the lattice dynamics and thermal property of AgX under the framework
    of perturbation theory and the two-channel Wigner thermal transport model based
    on accurate machine learning potentials. We find that an accurate extraction of
    the third-order atomic force constants from largely displaced configurations is
    significant for the calculation of the κL of AgX, and the coherence thermal transport
    is also non-negligible. In AgI, however, the calculated κL still considerably
    overestimates the experimental values even including four-phonon scatterings.
    Molecular dynamics (MD) simulations using machine learning potential suggest an
    important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency
    phonon linewidths of AgI at room temperature, which can be related to the simultaneous
    restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated
    using MD phonon lifetimes including full-order lattice anharmonicity shows a better
    agreement with experiments.
acknowledgement: This work is supported by the Research Grants Council of Hong Kong
  (Grants No. 17318122 and No. 17306721). The authors are grateful for the research
  computing facilities offered by ITS, HKU. Z.Z. acknowledges the European Union’s
  Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant
  Agreement No. 101034413.
article_number: '174302'
article_processing_charge: No
article_type: original
author:
- first_name: Niuchang
  full_name: Ouyang, Niuchang
  last_name: Ouyang
- first_name: Zezhu
  full_name: Zeng, Zezhu
  id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
  last_name: Zeng
  orcid: 0000-0001-5126-4928
- first_name: Chen
  full_name: Wang, Chen
  last_name: Wang
- first_name: Qi
  full_name: Wang, Qi
  last_name: Wang
- first_name: Yue
  full_name: Chen, Yue
  last_name: Chen
citation:
  ama: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity
    in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). <i>Physical
    Review B</i>. 2023;108(17). doi:<a href="https://doi.org/10.1103/PhysRevB.108.174302">10.1103/PhysRevB.108.174302</a>
  apa: Ouyang, N., Zeng, Z., Wang, C., Wang, Q., &#38; Chen, Y. (2023). Role of high-order
    lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br,
    I). <i>Physical Review B</i>. American Physical Society. <a href="https://doi.org/10.1103/PhysRevB.108.174302">https://doi.org/10.1103/PhysRevB.108.174302</a>
  chicago: Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of
    High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide
    AgX (X=Cl,Br, I).” <i>Physical Review B</i>. American Physical Society, 2023.
    <a href="https://doi.org/10.1103/PhysRevB.108.174302">https://doi.org/10.1103/PhysRevB.108.174302</a>.
  ieee: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice
    anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),”
    <i>Physical Review B</i>, vol. 108, no. 17. American Physical Society, 2023.
  ista: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice
    anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I).
    Physical Review B. 108(17), 174302.
  mla: Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon
    Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” <i>Physical Review B</i>,
    vol. 108, no. 17, 174302, American Physical Society, 2023, doi:<a href="https://doi.org/10.1103/PhysRevB.108.174302">10.1103/PhysRevB.108.174302</a>.
  short: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
corr_author: '1'
das_tickbox: '0'
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-01T00:00:00Z
date_updated: 2026-08-07T11:09:12Z
day: '01'
department:
- _id: BiCh
doi: 10.1103/PhysRevB.108.174302
ec_funded: 1
external_id:
  isi:
  - '001101152500001'
intvolume: '       108'
isi: 1
issue: '17'
language:
- iso: eng
month: '11'
oa_version: None
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
  call_identifier: H2020
  grant_number: '101034413'
  name: 'IST-BRIDGE: International postdoctoral program'
publication: Physical Review B
publication_identifier:
  eissn:
  - 2469-9969
  issn:
  - 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Role of high-order lattice anharmonicity in the phonon thermal transport of
  silver halide AgX (X=Cl,Br, I)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 108
year: '2023'
...