Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires

CORC > 过程工程研究所 > 中国科学院过程工程研究所 > 多相复杂系统国家重点实验室

	Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires
	Hou, Chaofeng; Xu, Ji; Ge, Wei; Li, Jinghai
刊名	MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
	2016-05-01
卷号	24 期号:4 页码:45005
关键词	molecular dynamics simulation size effect thermal conductivity silicon nanowires bulk silicon
ISSN号	0965-0393
英文摘要	Nonequilibrium molecular dynamics simulation has been a powerful tool for studying the thermophysical properties of bulk silicon and silicon nanowires. Nevertheless, usually limited by the capacity and capability of computational resources, the traditional longitudinal and transverse simulation sizes are evidently restricted in a narrow range much less than the experimental scales, which seriously hinders the exploration of the thermal properties. In this research, based on a powerful and efficient molecular dynamics (MD) simulation method, the computation of thermal conductivity beyond the known Casimir size limits is realized. The longitudinal dimensions of the simulations significantly exceed the micrometer scale. More importantly, the lateral characteristic sizes are much larger than 10 nanometers, explicitly comparable with the silicon nanowires fabricated and measured experimentally, whereas the traditional simulation size is several nanometers. The powerful virtual experimental measurement provided in our simulations achieves the direct prediction of the thermal conductivity of bulk silicon and real-scale silicon nanowires, and delineates the complete longitudinal size dependence of their thermal conductivities, especially at the elusive mesoscopic scale. Furthermore, the presented measurement paves an exciting and promising way to explore in depth the thermophysical properties of other bulk covalent solids and their low-dimensional structures, such as nanowires and nanosheets.
WOS标题词	Science & Technology ; Technology ; Physical Sciences
类目[WOS]	Materials Science, Multidisciplinary ; Physics, Applied
研究领域[WOS]	Materials Science ; Physics
关键词[WOS]	GRAPHICS PROCESSING UNITS ; CONDUCTANCE ; CRYSTALS ; MODELS
收录类别	SCI
语种	英语
WOS记录号	WOS:000375596400005
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/21064]
专题	过程工程研究所_多相复杂系统国家重点实验室
作者单位	Chinese Acad Sci, Inst Proc Engn, POB 353, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Hou, Chaofeng,Xu, Ji,Ge, Wei,et al. Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2016,24(4):45005.
APA	Hou, Chaofeng,Xu, Ji,Ge, Wei,&Li, Jinghai.(2016).Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,24(4),45005.
MLA	Hou, Chaofeng,et al."Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 24.4(2016):45005.