Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

doi:10.1016/j.nimb.2017.04.026

Cited by 6 publications

(4 citation statements)

References 23 publications

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“…The standard Velocity-Verlet algorithm was grating Newton's equation of motion. The time step was set to 0.1 fs [18]. Once the initial locations of two colliding atoms were determined, the velocity (v g ) of the background gas atom can be chosen randomly from the Maxwellian distribution at 300 K, and the initial velocity (v s ) of the sputtered atom can be selected from the Thompson distribution.…”

Section: Model Of the Collision Between Sputtered Atom And Background...mentioning

confidence: 99%

“…The standard Velocity-Verlet algorithm was used for integrating Newton's equation of motion. The time step was set to 0.1 fs [18]. The MD simulation was terminated when the force exerted on the sputtered atom went to zero.…”

Section: Model Of the Collision Between Sputtered Atom And Background...mentioning

confidence: 99%

“…On the other hand, the molecular dynamics method as an atomic scale simulation tool has been employed to study the low-energy near-surface collision cascades in sputtering target material [18,19] and the high-energy collision cascades in diamonds under irradiation [20]. These simulations have accurately reproduced the collisions between energetic particles.…”

Section: Introductionmentioning

confidence: 99%

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Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation

Zhu

Xiao

et al. 2022

Materials

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A Monte Carlo (MC) and molecular dynamics (MD) coupling simulation scheme for sputtered particle transport was first proposed in this work. In this scheme, the MC method was utilized to model the free-flight process of sputtered atoms, while the MD model was adopted to simulate the collision between the sputtered atom and background gas atom so as to self-consistently calculate the post-collision velocity of the sputtered atom. The reliability of the MD collision model has been verified by comparing the computation results of the MD model and of an analytical model. This MC-MD coupling simulation scheme was used to investigate the influence of target-substrate distance on the transport characteristic parameters of sputtered Cu atoms during magnetron sputtering discharge. As the target-substrate distance increased from 30 to 150 mm, the peak energy of the incident energy distribution of deposited Cu atoms decreased from 2 to 1 eV due to the gradual thermalization of sputtered atoms. The distribution of differential deposition rate in unit solid angle firstly became more forward-peaked and then reversely approached the cosine distribution, which was agreed with the existing experimental observations. This work is expected to provide a more realistic simulation scheme for sputtered particle transport, which can be further combined with the MD simulation of sputtered film growth to explore the influence mechanism of process parameters on the properties of sputtered film.

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Section: Model Of the Collision Between Sputtered Atom And Background...mentioning

confidence: 99%

Section: Model Of the Collision Between Sputtered Atom And Background...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation

Zhu

Xiao

et al. 2022

Materials

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“…Moreover, the incident energy of Cu atoms ranges from a few tenths of eV to dozens of eV, while the surface binding energy and displacement threshold energy of Cu material are 3.49 eV [ 19 ] and 18 eV [ 36 ], respectively. Accordingly, some incident Cu atoms might induce near-surface cascade collisions [ 37 ], which might result in the variation in the growing surface of the sputtered film. Close-packed two-dimensional adatom (the sputtered atom deposited on the film surface) shells, such as heptamer, decamer, and dodecamer, are particularly stable due to the maximum number of bonds per atom [ 38 ].…”

Section: Resultsmentioning

confidence: 99%

On the Microcrystal Structure of Sputtered Cu Films Deposited on Si(100) Surfaces: Experiment and Integrated Multiscale Simulation

et al. 2023

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Sputtered Cu/Si thin films were experimentally prepared at different sputtering pressures and characterized using X-ray diffraction (XRD) and an atomic force microscope (AFM). Simultaneously, an application-oriented simulation approach for magnetron sputtering deposition was proposed in this work. In this integrated multiscale simulation, the sputtered atom transport was modeled using the Monte Carlo (MC) and molecular dynamics (MD) coupling method, and the deposition of sputtered atoms was simulated using the MD method. This application-oriented simulation approach was used to simulate the growth of Cu/Si(100) thin films at different sputtering pressures. The experimental results unveiled that, as the sputtering pressure decreased from 2 to 0.15 Pa, the surface roughness of Cu thin films gradually decreased; (111)-oriented grains were dominant in Cu thin films and the crystal quality of the Cu thin film was gradually improved. The simulation results were consistent with the experimental characterization results. The simulation results revealed that the transformation of the film growth mode from the Volmer–Weber growth mode to the two-dimensional layered growth mode resulted in a decrease in the surface roughness of Cu thin films; the increase in the amorphous compound CuSix and the hcp copper silicide with the decrease in the sputtering pressure was responsible for the improvement of the crystal quality of the Cu thin film. This work proposed a more realistic, integrated simulation scheme for magnetron sputtering deposition, providing theoretical guidance for the efficient preparation of high-quality sputtered films.

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Effects of temperature and energy on the radiation response of GaAs/AlAs and GaAs/AlGaAs superlattices

Jiang

Gong

Xiao

et al. 2020

Radiation Physics and Chemistry

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Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

Cited by 6 publications

References 23 publications

Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation

Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation

On the Microcrystal Structure of Sputtered Cu Films Deposited on Si(100) Surfaces: Experiment and Integrated Multiscale Simulation

Effects of temperature and energy on the radiation response of GaAs/AlAs and GaAs/AlGaAs superlattices

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