Molecular-dynamics simulations of solid-phase epitaxy of Si: Growth mechanisms

Motooka, Teruaki; Nisihira, K.; Munetoh, Shinji; Moriguchi, Koji; Shintani, Akira

doi:10.1103/physrevb.61.8537

Cited by 70 publications

(52 citation statements)

References 12 publications

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“…MD simulations were carried out under constant NVT condition by solving Langevin equations described in our previous paper [21,22]. The MD cell was 44.0 · 40.6 · 44.2 Å 3 .…”

Section: Resultsmentioning

confidence: 99%

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Interatomic potential for Si–O systems using Tersoff parameterization

Munetoh

Motooka

Moriguchi³

et al. 2007

Computational Materials Science

441

242

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“…MD simulations were carried out under constant NVT condition by solving Langevin equations described in our previous paper [21,22]. The MD cell was 44.0 · 40.6 · 44.2 Å 3 .…”

Section: Resultsmentioning

confidence: 99%

“…Tersoff potential, which has been widely used for atomic simulations [7,[21][22][23], is an empirical function composed of two-body terms depending on the local environments. The potential energy E is taken to be…”

Section: Parameterizationmentioning

confidence: 99%

Interatomic potential for Si–O systems using Tersoff parameterization

Munetoh

Motooka

Moriguchi³

et al. 2007

Computational Materials Science

441

242

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“…In a related area of research, molecular dynamics simulations with empirical potentials for Si have also been used to investigate the growth of Si crystals from the amorphous phase. [24][25][26] The current work involves the application of nonequilibrium molecular dynamics simulations to the study of step kinetics, from simulations of the growth of SW Si crystals with interfaces vicinal to the faceted ͑111͒ orientation. It is demonstrated that the study of step-flow growth kinetics requires system sizes and simulation times considerably larger than those used in previous studies of crystal-melt interfaces in SW Si, and the current work is thus made possible by recent advances in computing power and simulation algorithms.…”

Section: Introductionmentioning

confidence: 99%

Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations

Buta

Asta

Hoyt

2007

The Journal of Chemical Physics

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Nonequilibrium molecular dynamics simulations are applied to the investigation of step-flow kinetics at crystal-melt interfaces of silicon, modeled with the Stillinger-Weber potential ͓Phys. Rev. B 31, 5262 ͑1985͔͒.Step kinetic coefficients are calculated from crystallization rates of interfaces that are vicinals of the faceted ͑111͒ orientation. These vicinal interfaces contain periodic arrays of bilayer steps, and they are observed to crystallize in a step-flow growth mode at undercoolings lower than 40 K. Kinetic coefficients for both ͓110͔ and ͓121͔ oriented steps are determined for several values of the average step separation, in the range of 7.7-62.4 Å. The values of the step kinetic coefficients are shown to be highly isotropic, and are found to increase with increasing step separation until they saturate at step separations larger than ϳ50 Å. The largest step kinetic coefficients are found to be in the range of 0.7-0.8 m / ͑sK͒, values that are more than five times larger than the kinetic coefficient for the rough ͑100͒ crystal-melt interface in the same system. The dependence of step mobility on step separation and the relatively large value of the step kinetic coefficient are discussed in terms of available theoretical models for crystal growth kinetics from the melt.

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“…The reported value is 2.6 eV in the temperature range of 1600-2000 K in molecular dynamics (MD) simulation. [12] Even though there is an error margin due to the difference in the temperatures and the experimental error, it is concluded that the activation energy of recrystallization was determined using the present rapid and time-resolved XPED. …”

Section: Surface-recrystallization Of Si(111)mentioning

confidence: 98%

Study on dynamics of surface structure by rapid and time‐resolved X‐ray photoelectron diffraction

Kisaka

Hashimoto

Suzuki

et al. 2008

Surface & Interface Analysis

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It took several hours to obtain one X-ray photoelectron diffraction (XPED) pattern because XPED measurement requires repeated acquisition of XPS as a function of emission angle. The measurement time using our previous XPED system was too long to clarify the dynamics of epitaxial growth and catalytic reaction. In the present study, in order to minimize the measurement time, we improved the software used to control the XPED system. Then, by using the improved system, we obtained information on the structural changes during the heating process of an ion-bombarded silicon surface.

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Molecular-dynamics simulations of solid-phase epitaxy of Si: Growth mechanisms

Cited by 70 publications

References 12 publications

Interatomic potential for Si–O systems using Tersoff parameterization

Interatomic potential for Si–O systems using Tersoff parameterization

Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations

Study on dynamics of surface structure by rapid and time‐resolved X‐ray photoelectron diffraction

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