用蒙特卡罗方法研究石墨烯导热性中的各向异性三声子相互作用

IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL International Journal of Thermophysics Pub Date : 2025-01-15 DOI:10.1007/s10765-024-03498-x
Shixian Liu, Fei Yin, Vladimir I. Khvesyuk
{"title":"用蒙特卡罗方法研究石墨烯导热性中的各向异性三声子相互作用","authors":"Shixian Liu,&nbsp;Fei Yin,&nbsp;Vladimir I. Khvesyuk","doi":"10.1007/s10765-024-03498-x","DOIUrl":null,"url":null,"abstract":"<div><p>This study introduces a novel method for calculating the thermal conductivity of graphene using a Monte Carlo approach to evaluate anisotropic three-phonon interactions. The phonon dispersion relation is derived using a force constant model that incorporates up to fifth-order nearest neighbor interactions, while the phonon density of states (DOS) is computed via a generalized Gilat–Raubenheimer method. A quantitative relationship for the scaling exponent of the specific heat capacity at low temperatures is established, emphasizing the unique two-dimensional characteristics of graphene. To address anisotropic effects, the Monte Carlo approach efficiently identifies three-phonon combinations that adhere to the conservation laws of energy and momentum. The findings highlight the pivotal role of anisotropic phonon interactions in graphene’s thermal conductivity. The thermal conductivity values obtained through the iterative method exhibit strong agreement with previous three-phonon calculations, thereby validating the model. Nevertheless, discrepancies with experimental data suggest that incorporating higher-order phonon processes, such as four-phonon scattering, may further improve predictive accuracy.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 2","pages":""},"PeriodicalIF":2.5000,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating Anisotropic Three-Phonon Interactions in Graphene’s Thermal Conductivity Using Monte Carlo Method\",\"authors\":\"Shixian Liu,&nbsp;Fei Yin,&nbsp;Vladimir I. Khvesyuk\",\"doi\":\"10.1007/s10765-024-03498-x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study introduces a novel method for calculating the thermal conductivity of graphene using a Monte Carlo approach to evaluate anisotropic three-phonon interactions. The phonon dispersion relation is derived using a force constant model that incorporates up to fifth-order nearest neighbor interactions, while the phonon density of states (DOS) is computed via a generalized Gilat–Raubenheimer method. A quantitative relationship for the scaling exponent of the specific heat capacity at low temperatures is established, emphasizing the unique two-dimensional characteristics of graphene. To address anisotropic effects, the Monte Carlo approach efficiently identifies three-phonon combinations that adhere to the conservation laws of energy and momentum. The findings highlight the pivotal role of anisotropic phonon interactions in graphene’s thermal conductivity. The thermal conductivity values obtained through the iterative method exhibit strong agreement with previous three-phonon calculations, thereby validating the model. Nevertheless, discrepancies with experimental data suggest that incorporating higher-order phonon processes, such as four-phonon scattering, may further improve predictive accuracy.</p></div>\",\"PeriodicalId\":598,\"journal\":{\"name\":\"International Journal of Thermophysics\",\"volume\":\"46 2\",\"pages\":\"\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-01-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Thermophysics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10765-024-03498-x\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Thermophysics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10765-024-03498-x","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

本研究介绍了一种计算石墨烯导热系数的新方法,该方法使用蒙特卡罗方法来评估各向异性三声子相互作用。声子色散关系是使用力常数模型推导的,该模型包含了五阶最近邻相互作用,而声子态密度(DOS)是通过广义的Gilat-Raubenheimer方法计算的。建立了低温比热容标度指数的定量关系,强调了石墨烯独特的二维特性。为了解决各向异性效应,蒙特卡罗方法有效地识别了遵循能量和动量守恒定律的三声子组合。这些发现强调了各向异性声子相互作用在石墨烯导热性中的关键作用。通过迭代方法获得的导热系数值与先前的三声子计算结果非常吻合,从而验证了模型。然而,与实验数据的差异表明,结合高阶声子过程,如四声子散射,可能会进一步提高预测的准确性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Investigating Anisotropic Three-Phonon Interactions in Graphene’s Thermal Conductivity Using Monte Carlo Method

This study introduces a novel method for calculating the thermal conductivity of graphene using a Monte Carlo approach to evaluate anisotropic three-phonon interactions. The phonon dispersion relation is derived using a force constant model that incorporates up to fifth-order nearest neighbor interactions, while the phonon density of states (DOS) is computed via a generalized Gilat–Raubenheimer method. A quantitative relationship for the scaling exponent of the specific heat capacity at low temperatures is established, emphasizing the unique two-dimensional characteristics of graphene. To address anisotropic effects, the Monte Carlo approach efficiently identifies three-phonon combinations that adhere to the conservation laws of energy and momentum. The findings highlight the pivotal role of anisotropic phonon interactions in graphene’s thermal conductivity. The thermal conductivity values obtained through the iterative method exhibit strong agreement with previous three-phonon calculations, thereby validating the model. Nevertheless, discrepancies with experimental data suggest that incorporating higher-order phonon processes, such as four-phonon scattering, may further improve predictive accuracy.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
相关文献
二甲双胍通过HDAC6和FoxO3a转录调控肌肉生长抑制素诱导肌肉萎缩
IF 8.9 1区 医学Journal of Cachexia, Sarcopenia and MusclePub Date : 2021-11-02 DOI: 10.1002/jcsm.12833
Min Ju Kang, Ji Wook Moon, Jung Ok Lee, Ji Hae Kim, Eun Jeong Jung, Su Jin Kim, Joo Yeon Oh, Sang Woo Wu, Pu Reum Lee, Sun Hwa Park, Hyeon Soo Kim
具有疾病敏感单倍型的非亲属供体脐带血移植后的1型糖尿病
IF 3.2 3区 医学Journal of Diabetes InvestigationPub Date : 2022-11-02 DOI: 10.1111/jdi.13939
Kensuke Matsumoto, Taisuke Matsuyama, Ritsu Sumiyoshi, Matsuo Takuji, Tadashi Yamamoto, Ryosuke Shirasaki, Haruko Tashiro
封面:蛋白质组学分析确定IRSp53和fastin是PRV输出和直接细胞-细胞传播的关键
IF 3.4 4区 生物学ProteomicsPub Date : 2019-12-02 DOI: 10.1002/pmic.201970201
Fei-Long Yu, Huan Miao, Jinjin Xia, Fan Jia, Huadong Wang, Fuqiang Xu, Lin Guo
来源期刊
CiteScore
4.10
自引率
9.10%
发文量
179
审稿时长
5 months
期刊介绍: International Journal of Thermophysics serves as an international medium for the publication of papers in thermophysics, assisting both generators and users of thermophysical properties data. This distinguished journal publishes both experimental and theoretical papers on thermophysical properties of matter in the liquid, gaseous, and solid states (including soft matter, biofluids, and nano- and bio-materials), on instrumentation and techniques leading to their measurement, and on computer studies of model and related systems. Studies in all ranges of temperature, pressure, wavelength, and other relevant variables are included.
期刊最新文献
Study of Glycolic and Lactobionic Acids in Water-Soluble Sodium Benzoate Solutions: An Acoustic and Thermodynamic Approaches Theoretical Investigation of Solar Bubble Pump to Lift Water Joule–Thomson Inversion Curves of Helium Isotopologues from Theoretical Virial Coefficients Numerical Investigation of Drug Delivery Mechanisms in Pulsatile Flow with Machine Learning Approach Vapor Pressure Measurement for trans-1,2-Dichloroethene [R1130(E)]
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1