Multiscale simulation of ion beam impacts on a graphene surface

K. B. Dybyspayeva; A. Zhuldassov; A. Ainabayev; A. F. Vyatkin; K. Alekseev; Z. Insepov

doi:10.1088/1742-6596/751/1/012029

Multiscale simulation of ion beam impacts on a graphene surface

K. B. Dybyspayeva, A. Zhuldassov, A. Ainabayev, A. F. Vyatkin, K. Alekseev, Z. Insepov

Research output: Contribution to journal › Conference article › peer-review

Abstract

Multiscale study of single and multilayer graphene irradiation is presented in this paper. Ab-initio density-functional theory (DFT) was used to study point defects, and a large scale parallel molecular-dynamics (MD) simulations were used for studying formation of gas cluster ion impacts. Moreover, Raman spectra of pure and defect graphene samples were studied from DFT calculations. Threshold energies for creating craters on the surface of graphene were obtained from MD and compared with published papers. The results of simulations were also compared with experimental craters and surface shape.

Original language	English
Article number	012029
Journal	Journal of Physics: Conference Series
Volume	751
Issue number	1
DOIs	https://doi.org/10.1088/1742-6596/751/1/012029
Publication status	Published - Sep 28 2016
Event	International Workshop on Physical and Chemical Processes in Atomic Systems 2016 - Moscow, Russian Federation Duration: Nov 15 2015 → Nov 17 2015

ASJC Scopus subject areas

Physics and Astronomy(all)

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title = "Multiscale simulation of ion beam impacts on a graphene surface",

abstract = "Multiscale study of single and multilayer graphene irradiation is presented in this paper. Ab-initio density-functional theory (DFT) was used to study point defects, and a large scale parallel molecular-dynamics (MD) simulations were used for studying formation of gas cluster ion impacts. Moreover, Raman spectra of pure and defect graphene samples were studied from DFT calculations. Threshold energies for creating craters on the surface of graphene were obtained from MD and compared with published papers. The results of simulations were also compared with experimental craters and surface shape.",

author = "Dybyspayeva, {K. B.} and A. Zhuldassov and A. Ainabayev and Vyatkin, {A. F.} and K. Alekseev and Z. Insepov",

note = "Funding Information: This work was funded in part by the Nazarbayev University World Science Stars program, under Grant No. 031-2013 of 12/3/2013, by the Ministry of Education and Science of the Republic of Kazakhstan contract No 265 of 12.02.2015 and in part by the Ministry of Education and Science of Russia, the agreement No.14.607.21.0047 (RFMEFI60714X0047).; International Workshop on Physical and Chemical Processes in Atomic Systems 2016 ; Conference date: 15-11-2015 Through 17-11-2015",

year = "2016",

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doi = "10.1088/1742-6596/751/1/012029",

language = "English",

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T1 - Multiscale simulation of ion beam impacts on a graphene surface

AU - Dybyspayeva, K. B.

AU - Zhuldassov, A.

AU - Ainabayev, A.

AU - Vyatkin, A. F.

AU - Alekseev, K.

AU - Insepov, Z.

N1 - Funding Information: This work was funded in part by the Nazarbayev University World Science Stars program, under Grant No. 031-2013 of 12/3/2013, by the Ministry of Education and Science of the Republic of Kazakhstan contract No 265 of 12.02.2015 and in part by the Ministry of Education and Science of Russia, the agreement No.14.607.21.0047 (RFMEFI60714X0047).

PY - 2016/9/28

Y1 - 2016/9/28

N2 - Multiscale study of single and multilayer graphene irradiation is presented in this paper. Ab-initio density-functional theory (DFT) was used to study point defects, and a large scale parallel molecular-dynamics (MD) simulations were used for studying formation of gas cluster ion impacts. Moreover, Raman spectra of pure and defect graphene samples were studied from DFT calculations. Threshold energies for creating craters on the surface of graphene were obtained from MD and compared with published papers. The results of simulations were also compared with experimental craters and surface shape.

AB - Multiscale study of single and multilayer graphene irradiation is presented in this paper. Ab-initio density-functional theory (DFT) was used to study point defects, and a large scale parallel molecular-dynamics (MD) simulations were used for studying formation of gas cluster ion impacts. Moreover, Raman spectra of pure and defect graphene samples were studied from DFT calculations. Threshold energies for creating craters on the surface of graphene were obtained from MD and compared with published papers. The results of simulations were also compared with experimental craters and surface shape.

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T2 - International Workshop on Physical and Chemical Processes in Atomic Systems 2016

Y2 - 15 November 2015 through 17 November 2015

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