Nanoparticle-Assisted Phonon Transport Modulation in Si/Ge Heterostructures Using Neuroevolution Potential Machine Learning Models  

作　　者：Jincheng Yue Rongkun Chen Dengke Ma Shiqian Hu 岳津丞;陈荣坤;马登科;胡世谦(School of Physics and Astronomy,Yunnan Key Laboratory for Quantum Information,Yunnan University,Kunming 650091,China;Phonon Engineering Research Center of Jiangsu Province,Center for Quantum Transport and Thermal Energy Science,Institute of Physics Frontiers and Interdisciplinary Sciences,School of Physics and Technology,Nanjing Normal University,Nanjing 210023,China)

机构地区：[1]School of Physics and Astronomy,Yunnan Key Laboratory for Quantum Information,Yunnan University,Kunming 650091,China [2]Phonon Engineering Research Center of Jiangsu Province,Center for Quantum Transport and Thermal Energy Science,Institute of Physics Frontiers and Interdisciplinary Sciences,School of Physics and Technology,Nanjing Normal University,Nanjing 210023,China

出　　处：《Chinese Physics Letters》2025年第3期93-117,共25页中国物理快报(英文版)

基　　金：supported in part by the National Natural Science Foundation of China(Grant No.12105242);the Yunnan Fundamental Research Project(Grant Nos.202201AT070161 and 202301AW070006);the Department of Science and Technology of Jiangsu Province(Grant No.BK20231279);the financial support provided by the Xing Dian Talent Program;the support provided by the Graduate Scientific Research and Innovation Fund of Yunnan University(KC-23234635)。

摘　　要：Reducing the thermal boundary resistance(TBR)is critical to enhance the thermal management efficiency and optimize the performance of electronic and thermoelectric devices.In this study,we employed non-equilibrium molecular dynamics(NEMD)simulations using neuroevolution potential(NEP)machine learning models to investigate the impact of embedding nanoparticles in Si/Ge heterostructures on the TBR.Our results showed a significant reduction in the TBR.This was attributed to the enhanced phonon density of states matching via resonance,which promoted more efficient elastic phonon transport across the interface.However,this approach also led to a substantial increase in the bulk thermal resistance,highlighting a trade-off in which the overall heat dissipation is compromised.To address this,we investigated an alternative strategy in which a nanoparticle was positioned directly at the interface to modulate the interfacial modes,thereby improving the phonon transport efficiency without adversely affecting the bulk thermal properties.NEMD simulations validated this approach,showing a comparable TBR reduction,while mitigating the bulk thermal resistance increase observed with the resonance-based embedding method.This study offers valuable insights into resolving interfacial heat dissipation challenges and provides a balanced strategy for optimizing the thermal transport efficiency of nanoscale material systems.

关 键 词：evolution INTERFACIAL transport 

分 类 号：TB3[一般工业技术—材料科学与工程]