Finite-size effects on phonon-mediated thermal transport across Si–Ge interfaces: Spectral analysis and parameter optimization for molecular dynamics simulations

doi:10.1088/1674-1056/ae0432

中国物理B ›› 2025, Vol. 34 ›› Issue (11): 116301-116301.doi: 10.1088/1674-1056/ae0432

Finite-size effects on phonon-mediated thermal transport across Si–Ge interfaces: Spectral analysis and parameter optimization for molecular dynamics simulations

Zhicong Wei(魏志聪)¹, Haoqiang Li(李浩强)¹, Jianlian Huang(黄建廉)¹, Weikuang Li(李唯宽)¹, Yijuan Li(李艺娟)¹, Yajuan Cheng(程亚娟)^2,†, and Shiyun Xiong(熊世云)^1,‡

1 Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices, Collaborative Innovation Center of Advanced Energy Materials, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China;
2 School of Physics and Materials Science, Guangzhou University, Guangzhou 510006, China

收稿日期:2025-06-28 修回日期:2025-08-20 接受日期:2025-09-08 发布日期:2025-11-06
基金资助:
This work was supported by the National Natural Science Foundation of China (Grant Nos. 12174276 and 12304059) and the Basic and Applied Basic Research Foundation of Guangdong Province (Grant Nos. 2024A1515010521, 2024A1515012635, and 2022A1515110572). The Center of Campus Network and Modern Educational Technology of Guangdong University of Technology is acknowledged for providing computational resources and technical support for this work.

Finite-size effects on phonon-mediated thermal transport across Si–Ge interfaces: Spectral analysis and parameter optimization for molecular dynamics simulations

Zhicong Wei(魏志聪)¹, Haoqiang Li(李浩强)¹, Jianlian Huang(黄建廉)¹, Weikuang Li(李唯宽)¹, Yijuan Li(李艺娟)¹, Yajuan Cheng(程亚娟)^2,†, and Shiyun Xiong(熊世云)^1,‡

1 Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices, Collaborative Innovation Center of Advanced Energy Materials, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China;
2 School of Physics and Materials Science, Guangzhou University, Guangzhou 510006, China

Received:2025-06-28 Revised:2025-08-20 Accepted:2025-09-08 Published:2025-11-06
Contact: Yajuan Cheng, Shiyun Xiong E-mail:yajuancheng@gzhu.edu.cn;syxiong@gdut.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (Grant Nos. 12174276 and 12304059) and the Basic and Applied Basic Research Foundation of Guangdong Province (Grant Nos. 2024A1515010521, 2024A1515012635, and 2022A1515110572). The Center of Campus Network and Modern Educational Technology of Guangdong University of Technology is acknowledged for providing computational resources and technical support for this work.

摘要/Abstract

摘要： The interfacial thermal resistance (ITR) at material interfaces has emerged as a critical factor in the thermal management of micro/nanoelectronic devices and composite materials. Using non-equilibrium molecular dynamics simulations, we systematically investigate how simulation parameters affect the calculated ITR in Si/Ge heterojunctions. Our results demonstrate that the ITR decreases with increasing system length $L_{\rm sys}$ and thermal bath length $L_{\rm bath}$. We identify linear relationships between ITR and the inverse of both $L_{\rm sys}$ and $L_{\rm bath}$, enabling reliable extrapolation to infinite-system values. While the thermostat coupling constant $\tau$ shows a negligible influence on ITR, excessively large values ($\tau > 5$ ps) compromise temperature control accuracy. Spectral analysis reveals that these size effects primarily originate from mid-to-low-frequency phonons ($< 6$ THz), whose long mean free paths make their transport particularly sensitive to system dimensions. This work establishes fundamental guidelines for parameter selection in interfacial thermal transport simulations, while providing new insights into phonon—interface interactions. The findings offer valuable implications for thermal design in high-power devices and composite materials, where accurate ITR prediction is crucial for performance optimization.

关键词: non-equilibrium molecular dynamics, phonons, interfacial thermal resistance

Abstract: The interfacial thermal resistance (ITR) at material interfaces has emerged as a critical factor in the thermal management of micro/nanoelectronic devices and composite materials. Using non-equilibrium molecular dynamics simulations, we systematically investigate how simulation parameters affect the calculated ITR in Si/Ge heterojunctions. Our results demonstrate that the ITR decreases with increasing system length $L_{\rm sys}$ and thermal bath length $L_{\rm bath}$. We identify linear relationships between ITR and the inverse of both $L_{\rm sys}$ and $L_{\rm bath}$, enabling reliable extrapolation to infinite-system values. While the thermostat coupling constant $\tau$ shows a negligible influence on ITR, excessively large values ($\tau > 5$ ps) compromise temperature control accuracy. Spectral analysis reveals that these size effects primarily originate from mid-to-low-frequency phonons ($< 6$ THz), whose long mean free paths make their transport particularly sensitive to system dimensions. This work establishes fundamental guidelines for parameter selection in interfacial thermal transport simulations, while providing new insights into phonon—interface interactions. The findings offer valuable implications for thermal design in high-power devices and composite materials, where accurate ITR prediction is crucial for performance optimization.

Key words: non-equilibrium molecular dynamics, phonons, interfacial thermal resistance

中图分类号: (Phonons in crystal lattices)

63.20.-e

87.10.Tf (Molecular dynamics simulation) 64.60.-i (General studies of phase transitions) 87.15.ap (Molecular dynamics simulation)

Zhicong Wei(魏志聪), Haoqiang Li(李浩强), Jianlian Huang(黄建廉), Weikuang Li(李唯宽), Yijuan Li(李艺娟), Yajuan Cheng(程亚娟), and Shiyun Xiong(熊世云). Finite-size effects on phonon-mediated thermal transport across Si–Ge interfaces: Spectral analysis and parameter optimization for molecular dynamics simulations[J]. 中国物理B, 2025, 34(11): 116301-116301.

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Finite-size effects on phonon-mediated thermal transport across Si–Ge interfaces: Spectral analysis and parameter optimization for molecular dynamics simulations

Finite-size effects on phonon-mediated thermal transport across Si–Ge interfaces: Spectral analysis and parameter optimization for molecular dynamics simulations

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