Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites

Pai-Chun Wei; Cheng-Rong Hsing; Chun-Chuen Yang; Yung-Hsiang Tung; Hsin-Jay Wu; Wan-Ting Yen; Yen-Chung Lai; Jey-Jau Lee; Chin-Wei Wang; Hung-Cheng Wu; Hung-Duen Yang; Venkatesh Singaravelu; Xiaohe Miao; Andrea Giugni; Jia-Kai Hu; Jui-Han Fu; Vincent Tung; Jian He; Ching-Ming Wei; Jr-Hau He

doi:10.1016/j.nanoen.2024.109324

Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites

Pai-Chun Wei^*, Cheng-Rong Hsing, Chun-Chuen Yang, Yung-Hsiang Tung, Hsin-Jay Wu, Wan-Ting Yen, Yen-Chung Lai, Jey-Jau Lee, Chin-Wei Wang, Hung-Cheng Wu, Hung-Duen Yang, Venkatesh Singaravelu, Xiaohe Miao, Andrea Giugni, Jia-Kai Hu, Jui-Han Fu, Vincent Tung, Jian He, Ching-Ming Wei^*, Jr-Hau He^*

^*Corresponding author for this work

Department of Materials Science and Engineering

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

10 Citations (Scopus)

Abstract

Argyrodite-type compounds are renowned for their exceptional thermoelectric performance and ultralow thermal conductivity. While the latter is commonly attributed to the superionic behavior of cations, there has been limited research into how cations' static or dynamic behavior affects the thermal transport properties of argyrodites. To address and bridge this research gap, we employ a wide range of measurements and develop ab-initio based machine-learning interatomic potentials to perform large-scale molecular dynamics simulations on Ag₈SiTe₆ under different temperatures. We highlight the symmetry breaking and lattice-distortion scattering caused by chilled ions at low temperatures and the enhanced ionic diffusion behavior at elevated temperatures endowing argyrodites with superior superionicity and liquid-like thermal conductivity. Our findings also provide valuable insights into the ionic diffusion kinetics and the exotic lattice dynamics of liquid-like thermoelectrics. © 2024 Published by Elsevier Ltd.

Original language	English
Article number	109324
Journal	Nano Energy
Volume	122
Online published	22 Jan 2024
DOIs	https://doi.org/10.1016/j.nanoen.2024.109324
Publication status	Published - Apr 2024

Funding

Funding: Pai-Chun Wei would like to acknowledge the financial support from the National Science and Technology Council of Taiwan under the grant MOST 111-2112-M-006-034-MY3 and MOST 112-2112-M-008-028. Ching-Ming Wei would like to acknowledge the financial support from the National Science and Technology Council of Taiwan through the grant MOST 111-2112-M-001-084-MY3. Chun-Chuen Yang would like to acknowledge the financial support from the National Science and Technology Council of Taiwan under the grant MOST 111-2112-M-008-034.

Research Keywords

AI machine learning
Argyrodites
Liquid-like thermoelectric materials
Molecular dynamics simulation
Superionicity
Ultralow thermal conductivity

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10.1016/j.nanoen.2024.109324

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Wei, P.-C., Hsing, C.-R., Yang, C.-C., Tung, Y.-H., Wu, H.-J., Yen, W.-T., Lai, Y.-C., Lee, J.-J., Wang, C.-W., Wu, H.-C., Yang, H.-D., Singaravelu, V., Miao, X., Giugni, A., Hu, J.-K., Fu, J.-H., Tung, V., He, J., Wei, C.-M., & He, J.-H. (2024). Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites. Nano Energy, 122, Article 109324. https://doi.org/10.1016/j.nanoen.2024.109324

@article{6f32d7a6afea4477ac1735dfe4d394f4,

title = "Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites",

abstract = "Argyrodite-type compounds are renowned for their exceptional thermoelectric performance and ultralow thermal conductivity. While the latter is commonly attributed to the superionic behavior of cations, there has been limited research into how cations' static or dynamic behavior affects the thermal transport properties of argyrodites. To address and bridge this research gap, we employ a wide range of measurements and develop ab-initio based machine-learning interatomic potentials to perform large-scale molecular dynamics simulations on Ag8SiTe6 under different temperatures. We highlight the symmetry breaking and lattice-distortion scattering caused by chilled ions at low temperatures and the enhanced ionic diffusion behavior at elevated temperatures endowing argyrodites with superior superionicity and liquid-like thermal conductivity. Our findings also provide valuable insights into the ionic diffusion kinetics and the exotic lattice dynamics of liquid-like thermoelectrics. {\textcopyright} 2024 Published by Elsevier Ltd.",

keywords = "AI machine learning, Argyrodites, Liquid-like thermoelectric materials, Molecular dynamics simulation, Superionicity, Ultralow thermal conductivity",

author = "Pai-Chun Wei and Cheng-Rong Hsing and Chun-Chuen Yang and Yung-Hsiang Tung and Hsin-Jay Wu and Wan-Ting Yen and Yen-Chung Lai and Jey-Jau Lee and Chin-Wei Wang and Hung-Cheng Wu and Hung-Duen Yang and Venkatesh Singaravelu and Xiaohe Miao and Andrea Giugni and Jia-Kai Hu and Jui-Han Fu and Vincent Tung and Jian He and Ching-Ming Wei and Jr-Hau He",

year = "2024",

month = apr,

doi = "10.1016/j.nanoen.2024.109324",

language = "English",

volume = "122",

journal = "Nano Energy",

issn = "2211-2855",

publisher = "Elsevier B.V.",

}

Wei, P-C, Hsing, C-R, Yang, C-C, Tung, Y-H, Wu, H-J, Yen, W-T, Lai, Y-C, Lee, J-J, Wang, C-W, Wu, H-C, Yang, H-D, Singaravelu, V, Miao, X, Giugni, A, Hu, J-K, Fu, J-H, Tung, V, He, J, Wei, C-M & He, J-H 2024, 'Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites', Nano Energy, vol. 122, 109324. https://doi.org/10.1016/j.nanoen.2024.109324

TY - JOUR

T1 - Liquid-like thermal conductivity in solid materials

T2 - Dynamic behavior of silver ions in argyrodites

AU - Wei, Pai-Chun

AU - Hsing, Cheng-Rong

AU - Yang, Chun-Chuen

AU - Tung, Yung-Hsiang

AU - Wu, Hsin-Jay

AU - Yen, Wan-Ting

AU - Lai, Yen-Chung

AU - Lee, Jey-Jau

AU - Wang, Chin-Wei

AU - Wu, Hung-Cheng

AU - Yang, Hung-Duen

AU - Singaravelu, Venkatesh

AU - Miao, Xiaohe

AU - Giugni, Andrea

AU - Hu, Jia-Kai

AU - Fu, Jui-Han

AU - Tung, Vincent

AU - He, Jian

AU - Wei, Ching-Ming

AU - He, Jr-Hau

PY - 2024/4

Y1 - 2024/4

N2 - Argyrodite-type compounds are renowned for their exceptional thermoelectric performance and ultralow thermal conductivity. While the latter is commonly attributed to the superionic behavior of cations, there has been limited research into how cations' static or dynamic behavior affects the thermal transport properties of argyrodites. To address and bridge this research gap, we employ a wide range of measurements and develop ab-initio based machine-learning interatomic potentials to perform large-scale molecular dynamics simulations on Ag8SiTe6 under different temperatures. We highlight the symmetry breaking and lattice-distortion scattering caused by chilled ions at low temperatures and the enhanced ionic diffusion behavior at elevated temperatures endowing argyrodites with superior superionicity and liquid-like thermal conductivity. Our findings also provide valuable insights into the ionic diffusion kinetics and the exotic lattice dynamics of liquid-like thermoelectrics. © 2024 Published by Elsevier Ltd.

AB - Argyrodite-type compounds are renowned for their exceptional thermoelectric performance and ultralow thermal conductivity. While the latter is commonly attributed to the superionic behavior of cations, there has been limited research into how cations' static or dynamic behavior affects the thermal transport properties of argyrodites. To address and bridge this research gap, we employ a wide range of measurements and develop ab-initio based machine-learning interatomic potentials to perform large-scale molecular dynamics simulations on Ag8SiTe6 under different temperatures. We highlight the symmetry breaking and lattice-distortion scattering caused by chilled ions at low temperatures and the enhanced ionic diffusion behavior at elevated temperatures endowing argyrodites with superior superionicity and liquid-like thermal conductivity. Our findings also provide valuable insights into the ionic diffusion kinetics and the exotic lattice dynamics of liquid-like thermoelectrics. © 2024 Published by Elsevier Ltd.

KW - AI machine learning

KW - Argyrodites

KW - Liquid-like thermoelectric materials

KW - Molecular dynamics simulation

KW - Superionicity

KW - Ultralow thermal conductivity

UR - http://www.scopus.com/inward/record.url?scp=85183919089&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-85183919089&origin=recordpage

U2 - 10.1016/j.nanoen.2024.109324

DO - 10.1016/j.nanoen.2024.109324

M3 - RGC 21 - Publication in refereed journal

SN - 2211-2855

VL - 122

JO - Nano Energy

JF - Nano Energy

M1 - 109324

ER -

Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites

Abstract

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Research Keywords

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