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	A finite-temperature continuum theory based on interatomic potentials
	Jiang, H ; Huang, Y ; Hwang, KC
	2010-05-07 ; 2010-05-07 ; OCT
关键词	finite temperature local harmonic approximation interatomic potential constitutive model WALL CARBON NANOTUBES INTERNAL-BOND MODEL FREE-ENERGY-MINIMIZATION ATOMIC-SCALE NUMERICAL-SIMULATION FRACTURE NUCLEATION DEFECTS ELEMENT SOLIDS DEFORMATION Engineering, Mechanical Materials Science, Multidisciplinary
中文摘要	There are significant efforts to develop continuum theories based on atomistic models. These atomistic-based continuum theories are limited to zero temperature (T=0 K). We have developed a finite-temperature continuum theory based on interatomic potentials. The effect of finite temperature is accounted for via the local harmonic approximation, which relates the entropy to the vibration frequencies of the system, and the latter are determined from the interatomic potential. The focus of this theory is to establish the continuum constitutive model in terms of the interatomic potential and temperature. We have studied the temperature dependence of specific heat and coefficient of thermal expansion of graphene and diamond, and have found good agreements with the experimental data without any parameter fitting. We have also studied the temperature dependence of Young's modulus and bifurcation strain of single-wall carbon nanotubes.
语种	英语 ; 英语
出版者	ASME-AMER SOC MECHANICAL ENG ; NEW YORK ; THREE PARK AVE, NEW YORK, NY 10016-5990 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/16296]
专题	清华大学
推荐引用方式 GB/T 7714	Jiang, H,Huang, Y,Hwang, KC. A finite-temperature continuum theory based on interatomic potentials[J],2010, 2010, OCT.
APA	Jiang, H,Huang, Y,&Hwang, KC.(2010).A finite-temperature continuum theory based on interatomic potentials..
MLA	Jiang, H,et al."A finite-temperature continuum theory based on interatomic potentials".(2010).

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