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contributor authorXu, Ran
contributor authorLiu, Bin
date accessioned2017-05-09T01:04:49Z
date available2017-05-09T01:04:49Z
date issued2014
identifier issn0021-8936
identifier otherjam_081_05_051005.pdf
identifier urihttp://yetl.yabesh.ir/yetl/handle/yetl/153809
description abstractIn this paper, a hybrid quasistatic atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomicscale finite element method (AFEM) for efficient equilibration. Some temperature effects are embedded in static AFEM simulation by applying the virtual and equivalent thermal disturbance forces extracted from MD. Alternatively performing MD and AFEM can quickly obtain a series of thermodynamic equilibrium configurations such that a quasistatic process is modeled. Moreover, a stirringaccelerated MD/AFEM fast relaxation approach is proposed in which the atomic forces and velocities are randomly exchanged to artificially accelerate the “slow processesâ€‌ such as mechanical wave propagation and thermal diffusion. The efficiency of the proposed methods is demonstrated by numerical examples on single wall carbon nanotubes.
publisherThe American Society of Mechanical Engineers (ASME)
titleA Hybrid Molecular Dynamics/Atomic Scale Finite Element Method for Quasi Static Atomistic Simulations at Finite Temperature
typeJournal Paper
journal volume81
journal issue5
journal titleJournal of Applied Mechanics
identifier doi10.1115/1.4025807
journal fristpage51005
journal lastpage51005
identifier eissn1528-9036
treeJournal of Applied Mechanics:;2014:;volume( 081 ):;issue: 005
contenttypeFulltext


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