The interfacial thermal conductance spectrum in nonequilibrium molecular dynamics simulations considering anharmonicity, asymmetry and quantum effects

非谐性 声子 凝聚态物理 哈密顿量(控制论) 不对称 散射 分子振动 分子动力学 热导率 量子 非平衡态热力学 物理 拉曼光谱 原子物理学 量子力学 数学优化 数学
作者
Yixin Xu,Lina Yang,Yanguang Zhou
出处
期刊:Physical Chemistry Chemical Physics [Royal Society of Chemistry]
卷期号:24 (39): 24503-24513 被引量:21
标识
DOI:10.1039/d2cp03081k
摘要

Interfacial thermal transport is critical for many thermal-related applications such as heat dissipation in electronics. While the total interfacial thermal conductance (ITC) can be easily measured or calculated, the ITC spectral mapping has been investigated only recently and is not fully understood. By combining nonequilibrium molecular dynamics simulations and atomistic Green's function method, we systematically investigate the ITC spectrum across an ideal interface, i.e., the argon/heavy argon interface. Our results show that the ITC increases gradually with temperature as more phonons and anharmonic scattering channels are activated, e.g., the vibrations with frequencies larger than 1 THz can contribute 5% (15%) to the total ITC at 2 K (40 K) through anharmonic phonon scattering channels. We further find that the ITC spectrum from the left interfacial Hamiltonian is quite different from that of the right interfacial Hamiltonian, which stems from the asymmetry of anharmonic phonon scatterings caused by the dissimilar vibrational properties of the two interfacial contacts. While all the phonons are involved in the anharmonic scatterings for the heavy argon interfacial Hamiltonian, the phonons involved in the anharmonic phonon scatterings from the argon interfacial Hamiltonians are mainly the vibrations with frequency smaller than 1 THz (i.e., the cut-off frequency of heavy argon). Finally, we found that the quantum effect is important for the ITC spectrum at low temperatures, e.g., below 30 K in our systems. Our findings are also applicable to other interfaces, e.g., Si/Ge interfaces. Our study here systematically investigates the influence of anharmonicity, asymmetry, and quantum effects on the ITC spectrum, which is critical for designing and optimizing interfaces for better performance.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
lucky李发布了新的文献求助10
刚刚
科研通AI5应助momo采纳,获得10
刚刚
健康的涔发布了新的文献求助10
3秒前
6秒前
秋暝寒衣完成签到,获得积分10
8秒前
完美世界应助bfs采纳,获得10
9秒前
橘子sungua完成签到,获得积分10
10秒前
111完成签到,获得积分10
10秒前
12秒前
14秒前
15秒前
可乐加冰完成签到,获得积分10
15秒前
David驳回了Ant应助
15秒前
16秒前
17秒前
量子星尘发布了新的文献求助10
18秒前
思源应助果粒多采纳,获得10
18秒前
19秒前
好滴捏发布了新的文献求助10
20秒前
bfs发布了新的文献求助10
21秒前
WN发布了新的文献求助10
22秒前
22秒前
慕青应助小白采纳,获得10
23秒前
AAACharlie发布了新的文献求助10
23秒前
热情的达发布了新的文献求助10
23秒前
orixero应助lucky李采纳,获得10
24秒前
24秒前
momo发布了新的文献求助10
25秒前
25秒前
26秒前
guo完成签到,获得积分10
27秒前
可期完成签到,获得积分10
28秒前
29秒前
wsj发布了新的文献求助10
29秒前
果粒多发布了新的文献求助10
30秒前
科目三应助ylq采纳,获得30
31秒前
liupc2019发布了新的文献求助20
32秒前
张雯思发布了新的文献求助10
35秒前
希望天下0贩的0应助momo采纳,获得10
35秒前
36秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3989297
求助须知:如何正确求助?哪些是违规求助? 3531418
关于积分的说明 11253893
捐赠科研通 3270097
什么是DOI,文献DOI怎么找? 1804884
邀请新用户注册赠送积分活动 882087
科研通“疑难数据库(出版商)”最低求助积分说明 809158