Molecular-dynamics analysis of the nucleation and crystallization process of Si

Lee, Byoung Min; Baik, Hong Koo; Seong, Baek-Seok; Munetoh, Shinji; Motooka, Teruaki

doi:10.1016/j.physb.2006.11.031

Cited by 21 publications

(15 citation statements)

References 29 publications

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“…The latter are shown to represent a stationary stochastic process which is Gaussian distributed with dispersion directly related to the friction coefficient of the friction force in the usual way. 4,[25][26][27] Region L separates region C from the rest of the extended system ͑which is not considered explic-itly͒ and serves as a buffer controlling the heat flow between them. This paper should serve as a solid foundation for a number of approaches 5,28-30 which were proposed earlier on intuitive grounds.…”

Section: Discussionmentioning

confidence: 99%

“…We also derive a relationship between the dispersion of the random force and the friction coefficient, and this appears to be the same as is normally used in running Langevin dynamics. 4,[25][26][27] Since the SBC is an approximation, one may ask if the general behavior of the system under the SBC will be still the same as of that governed by the exact GLE. In particular, the important question is of whether or not the system will return to the thermodynamic equilibrium described by the correct canonical distribution after the source of the local perturbation has ceased.…”

Section: Introductionmentioning

confidence: 99%

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Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations

Kantorovich

Rompotis

2008

Phys. Rev. B

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The generalized Langevin equation ͑GLE͒ ͓L. Kantorovich, Phys. Rev. B 78, 094304 ͑2008͔͒, which describes dynamics of a finite and possibly highly anharmonic subsystem surrounded by an extended harmonic solid, is simplified here assuming short-range interactions between atoms. We show that in this case quite naturally the GLE can be worked into a form which corresponds to considering central atoms of the finite region as governed by usual Newtonian mechanics, while the boundary atoms are treated as Langevin atoms, i.e., they experience friction and random forces ͓the so-called stochastic boundary conditions ͑SBCs͔͒. We show that the random forces constitute a stationary Gaussian random process with the dispersion directly related to the friction coefficient in a usual way. Next, we rigorously demonstrate that, even though not all atoms are stochastic within the SBC model, the system should still arrive at canonical distribution at long times. Since the SBC model follows directly from the general GLE description and can perform as a correct NVT thermostat, we propose that the SBC is a method of choice if one wants to do nonequilibrium molecular dynamics simulations correctly. Our derivation of SBC is physically more acceptable than given previously when the central region atoms were assumed to be much heavier than those in the surrounding lattice ͑the zero-frequency approximation͒.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations

Kantorovich

Rompotis

2008

Phys. Rev. B

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“…The interatomic forces were calculated by using the Tersoff potential [8]. The detailed simulation procedure [13] and the theoretical background of the natural cooling system [14] have been described elsewhere. The different Si phases was obtained by setting the temperature of the MD cells at 1000 K and 1500 K for Z (z coordinate) ≦ 35 Å and 3800 K for Z ＞ 35 Å, respectively.…”

Section: Calculation Methodsmentioning

confidence: 99%

Cooling Mechanism and Structural Change of Local Regions With a Different Cooling Rate of Excimer Laser Annealed Si

et al. 2006

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To investigate the cooling mechanism and the local structural changes of excimer laserannealed silicon (Si), molecular dynamics (MD) simulations were performed. Heat flow of molten Si showed a strong dependency of the local region during a natural cooling. An amorphous-to-liquid transition near an interface in the temperature range of 1600 K ~ 1800 K was expected with the results of the local diffusion coefficients calculated by integrating the velocity autocorrelation functions. It was confirmed that the structure of the interface region affected the cooling rate of the overall system. The structural properties at the various local regions after a cooling were assessed in terms of the configurational properties including the coordination and bond-angle distributions. A spontaneous nucleation of Si near a interface was observed during a natural cooling.

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“…During the natural cooling processes, the temperature of the bottom 10 Å of the MD cells was controlled at 1000 K and 1500 K, respectively (hereafter referred to as 'C1000' and 'C1500', respectively), and the temperature of the other region was not controlled. The simulation procedure has been described in detail elsewhere [14,15].…”

Section: Figurementioning

confidence: 99%

Thermal Conductivity and Natural Cooling Rate of Excimer-Laser Annealed SI: A Molecular Dynamics Study

et al. 2006

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To investigate the relationship between the thermal conductivity and the cooling rate, we have performed molecular-dynamics (MD) simulations based on a combination of the Langevin and Newton equations to deal with a heat transfer from l-Si to c-Si. The thermal conductivity of c-Si was measured by the direct method. In order to deal with finite-size effects, different cell sizes perpendicular to the direction of the heat current were used. The values of the thermal conductivity of 58 W/mK and 35.7 W/mK in the Tersoff potential were obtained at 1000 K and 1500 K, respectively. A MD cell with a length of 488.75 Å in the direction of a heat flow was used for estimating the natural cooling rate. The initial c/l interface systems were obtained by setting the temperatures of the MD cell at 1000 K and 1500 K, respectively, for Z ≤ 35 Å and 3800 K for Z > 35 Å. During the natural cooling processes, the temperature of the bottom 10 Å of the MD cell was controlled. The cooling rates of 7.4×10 11 K/sec for 1000 K and 5.9×10 11 K/sec for 1500 K were obtained, respectively.

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Molecular-dynamics analysis of the nucleation and crystallization process of Si

Cited by 21 publications

References 29 publications

Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations

Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations

Cooling Mechanism and Structural Change of Local Regions With a Different Cooling Rate of Excimer Laser Annealed Si

Thermal Conductivity and Natural Cooling Rate of Excimer-Laser Annealed SI: A Molecular Dynamics Study

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