Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu2Te Multiphase Transition Material

Yatian Zhang; Thomas Frauenheim; Traian Dumitrică; Zhen Tong

doi:10.1021/acsaem.3c01804

Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu₂Te Multiphase Transition Material

Yatian Zhang, Thomas Frauenheim, Traian Dumitrică, Zhen Tong

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Using lattice dynamics modeling informed by ab initio calculations and unified heat transport theory, we examine the potential utilization of the diverse crystal structure found in copper telluride (Cu₂Te) for on/off thermal conductivity switching. The room-temperature α-phase displays low lattice thermal conductivity (κ_L) with a significant glass-like transport component as well as anisotropy. When the temperature increases, κ_L within the ab plane (along c) exhibits a change from 1.05 (0.53) to 3.51 (0.36) W/mK at 600 K in the anisotropic δ-phase. Subsequently, it undergoes another transition from 2.63 (0.29) W/mK in the δ-phase to 1.13 W/mK in the isotropic ϵ-phase at 760 K. The large variations in κ_L indicate that both the temperature-dependent phases and their anisotropy are promising attributes for thermal energy control.

Original language	English (US)
Pages (from-to)	9657-9662
Number of pages	6
Journal	ACS Applied Energy Materials
Volume	6
Issue number	18
DOIs	https://doi.org/10.1021/acsaem.3c01804
State	Published - Sep 25 2023
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2023 American Chemical Society.

Keywords

ab initio calculations
anisotropy
glass-like propagation
phase transition
thermal conductivity switch

Publisher link

10.1021/acsaem.3c01804

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title = "Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu2Te Multiphase Transition Material",

abstract = "Using lattice dynamics modeling informed by ab initio calculations and unified heat transport theory, we examine the potential utilization of the diverse crystal structure found in copper telluride (Cu2Te) for on/off thermal conductivity switching. The room-temperature α-phase displays low lattice thermal conductivity (κL) with a significant glass-like transport component as well as anisotropy. When the temperature increases, κL within the ab plane (along c) exhibits a change from 1.05 (0.53) to 3.51 (0.36) W/mK at 600 K in the anisotropic δ-phase. Subsequently, it undergoes another transition from 2.63 (0.29) W/mK in the δ-phase to 1.13 W/mK in the isotropic ϵ-phase at 760 K. The large variations in κL indicate that both the temperature-dependent phases and their anisotropy are promising attributes for thermal energy control.",

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AU - Zhang, Yatian

AU - Frauenheim, Thomas

AU - Dumitrică, Traian

AU - Tong, Zhen

PY - 2023/9/25

Y1 - 2023/9/25

N2 - Using lattice dynamics modeling informed by ab initio calculations and unified heat transport theory, we examine the potential utilization of the diverse crystal structure found in copper telluride (Cu2Te) for on/off thermal conductivity switching. The room-temperature α-phase displays low lattice thermal conductivity (κL) with a significant glass-like transport component as well as anisotropy. When the temperature increases, κL within the ab plane (along c) exhibits a change from 1.05 (0.53) to 3.51 (0.36) W/mK at 600 K in the anisotropic δ-phase. Subsequently, it undergoes another transition from 2.63 (0.29) W/mK in the δ-phase to 1.13 W/mK in the isotropic ϵ-phase at 760 K. The large variations in κL indicate that both the temperature-dependent phases and their anisotropy are promising attributes for thermal energy control.

AB - Using lattice dynamics modeling informed by ab initio calculations and unified heat transport theory, we examine the potential utilization of the diverse crystal structure found in copper telluride (Cu2Te) for on/off thermal conductivity switching. The room-temperature α-phase displays low lattice thermal conductivity (κL) with a significant glass-like transport component as well as anisotropy. When the temperature increases, κL within the ab plane (along c) exhibits a change from 1.05 (0.53) to 3.51 (0.36) W/mK at 600 K in the anisotropic δ-phase. Subsequently, it undergoes another transition from 2.63 (0.29) W/mK in the δ-phase to 1.13 W/mK in the isotropic ϵ-phase at 760 K. The large variations in κL indicate that both the temperature-dependent phases and their anisotropy are promising attributes for thermal energy control.

KW - ab initio calculations

KW - anisotropy

KW - glass-like propagation

KW - phase transition

KW - thermal conductivity switch

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