Research Papers

Controlled Kinetic Monte Carlo Simulation for Computer-Aided Nanomanufacturing

[+] Author and Article Information
Yan Wang

Woodruff School of Mechanical Engineering,
Georgia Institute of Technology,
Atlanta, GA 30332
e-mail: yan.wang@me.gatech.edu

Contributed by the Manufacturing Engineering Division of ASME for publication in the JOURNAL OF MICRO- AND NANO-MANUFACTURING. Manuscript received March 21, 2014; final manuscript received August 22, 2015; published online September 23, 2015. Assoc. Editor: John P. Coulter.

J. Micro Nano-Manuf 4(1), 011001 (Sep 23, 2015) (10 pages) Paper No: JMNM-14-1017; doi: 10.1115/1.4031461 History: Received March 21, 2014; Revised August 22, 2015

Kinetic Monte Carlo (KMC) is regarded as an efficient tool for rare event simulation and has been applied in simulating bottom–up self-assembly processes of nanomanufacturing. Yet it has limitations to simulate top–down processes. In this paper, a new and generalized KMC mechanism, called controlled KMC or controlled KMC (cKMC), is proposed to simulate complete physical and chemical processes. This generalization is enabled by the introduction of controlled events. In contrast to the traditional self-assembly events in KMC, controlled events occur at certain times, locations, or directions, which allows all events to be modeled. A formal model of cKMC is also presented to show the generalization. The applications of cKMC to several top–down and bottom–up processes are demonstrated.

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Fig. 1

Illustration of scanning probe lithography events

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Fig. 2

Illustration of FIB events

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Fig. 3

Illustration of NIL events

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Fig. 4

Illustration of ionized PVD events

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Fig. 5

cKMC model of NIL and the comparison between simulation and the SEM image from an experiment of a PMMA layer imprinted by a silicon dioxide mold. (a) SEM image of PMMA imprinted by silicon dioxide mold [45] (courtesy of Chou). (b) cKMC model of NIL process. (c) Species in NIL. (d) Surface roughness and angle estimated with particle coordinates from simulation result.

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Fig. 6

cKMC model of NIL and the comparison between simulation and the SEM image from an experiment of a PMMA layer imprinted by a Cr stamp. (a) SEM image of PMMA imprinted by a Cr stamp [46] (courtesy of Sotomayor Torres). (b) cKMC simulation result. (c) comparison of the pattern profile between simulation and measurement.



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