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

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.

Keywords: non-equilibrium molecular dynamics phonons interfacial thermal resistance

Received: 28 June 2025
Revised: 20 August 2025
Accepted manuscript online: 08 September 2025

PACS:	63.20.-e	(Phonons in crystal lattices)
	87.10.Tf	(Molecular dynamics simulation)
	64.60.-i	(General studies of phase transitions)
	87.15.ap	(Molecular dynamics simulation)

Fund: 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.

Corresponding Authors: Yajuan Cheng, Shiyun Xiong
E-mail: yajuancheng@gzhu.edu.cn;syxiong@gdut.edu.cn

Cite this article:

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 2025 Chin. Phys. B 34 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

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