Molecular dynamics simulation of mass transfer in molten silicon

Kakimoto, Koichi

doi:10.1063/1.359498

Cited by 17 publications

(8 citation statements)

References 10 publications

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“…For l -Si, there have already been a number of classical MD studies using the SW potential. [17][18][19][20][21] These yield a good agreement with experimental measurements of the melting temperature T m , liquid pair distribution functions g(r) and structure factors S(k), liquid density, etc. The calculated velocity autocorrelation functions, however, do differ somewhat from the ab initio calculations.…”

Section: Introductionsupporting

confidence: 78%

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Empirical molecular-dynamics study of diffusion in liquid semiconductors

Wang

Stroud

1996

Phys. Rev. B

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We report the results of an extensive molecular-dynamics study of diffusion in liquid Si and Ge (l -Si and l -Ge͒ and of impurities in l -Ge, using empirical Stillinger-Weber ͑SW͒ potentials with several choices of parameters. We use a numerical algorithm in which the three-body part of the SW potential is decomposed into products of two-body potentials, thereby permitting the study of large systems. One choice of SW parameters agrees very well with the observed l -Ge structure factors. The diffusion coefficients D(T) at melting are found to be approximately 6.4ϫ10 Ϫ5 cm 2 /s for l -Si, in good agreement with previous calculations, and about 4.2ϫ10 Ϫ5 and 4.6ϫ10 Ϫ5 cm 2 /s for two models of l -Ge. In all cases, D(T) can be fitted to an activated temperature dependence, with activation energies E d of about 0.42 eV for l -Si, and 0.32 or 0.26 eV for two models of l -Ge, as calculated from either the Einstein relation or from a Green-Kubo-type integration of the velocity autocorrelation function. D(T) for Si impurities in l -Ge is found to be very similar to the selfdiffusion coefficient of l -Ge. We briefly discuss possible reasons why the SW potentials give D(T)'s substantially lower than ab initio predictions.

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Section: Introductionsupporting

confidence: 78%

“…20 His calculations, however, are based on a modified SW potential 29 with much smaller than the original. The measured shear viscosity (T) is also sometimes fitted to Arrhenius form.…”

Section: A L -Simentioning

confidence: 99%

Empirical molecular-dynamics study of diffusion in liquid semiconductors

Wang

Stroud

1996

Phys. Rev. B

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“…The SW potential has been widely used in molecular-dynamics ͑MD͒ studies of the liquid phase. 4,[9][10][11][12][13] The calculated pair-correlation function and its Fourier transform are in good agreement with experiments. 14 Therefore, this potential has been considered to well reproduce the structural features of l-Si.…”

Section: Introductionsupporting

confidence: 53%

Application of empirical interatomic potentials to liquid Si

1996

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Structural and dynamical properties of liquid Si ͑l-Si͒ have been investigated by molecular-dynamics calculations using the Tersoff potential. The pair-correlation function g(r), bond-angle distribution function g͑͒, and velocity autocorrelation function Z(t) were calculated and compared with those of l-Si generated by the Stillinger-Weber ͑SW͒ potential and ab initio calculations reported previously. The Tersoff liquid reproduces g(r) obtained by the SW potential and ab initio calculations except for a slight quantitative difference. On the other hand, g͑͒ of the Tersoff liquid is entirely different from that of the SW liquid, but it is similar to the result of the ab initio approach. These results suggest that the Tersoff potential describes the features of static structures of l-Si, though this potential overestimates greatly the melting point. The Tersoff potential yields a similar tendency to the dynamical properties obtained by ab initio simulation, but some discrepancies exist, e.g., the period of oscillation in Z(t).

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“…This view is supported by Stillinger-Weber calculations of the diffusivity temperature dependence. 11,12 As shown in Fig. 5, the average liquid temperature is very near T m .…”

Section: Resultsmentioning

confidence: 83%

“…Simulations using the classical Stillinger-Weber potential have found a weakly activated Arrhenius-type temperature dependence of the silicon liquid self-diffusivity. 11,12 This dependence can be equally well described by a linear temperature dependence over the entire simulated temperature range ͑1600-1900 K͒.…”

Section: Introductionmentioning

confidence: 79%

Self-diffusivity of liquid silicon measured by pulsed laser melting

Sanders

Aziz

1999

Journal of Applied Physics

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Articles you may be interested inFabrication and subband gap optical properties of silicon supersaturated with chalcogens by ion implantation and pulsed laser meltingThe silicon liquid self-diffusivity was determined by pulsed laser melting of 30 Si ion implanted silicon-on-insulator thin films. Secondary ion mass spectrometry was employed to measure the 30 Si ϩ concentration-depth profile before and after melting and solidification. Melt depth versus time and total melt duration were monitored by time-resolved lateral electrical conductance and optical reflectance measurements. One-dimensional diffusion simulations were utilized to match the final 30 Si ϩ experimental concentration spatial profile given the initial concentration profile and the temporal melt-depth profile. The silicon liquid self-diffusivity at the melting point is (4.0Ϯ0.5) ϫ10 Ϫ4 cm 2 /s. Calculations of buoyancy and Marangoni convection indicate that convective contamination is unlikely.

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Molecular dynamics simulation of mass transfer in molten silicon

Cited by 17 publications

References 10 publications

Empirical molecular-dynamics study of diffusion in liquid semiconductors

Empirical molecular-dynamics study of diffusion in liquid semiconductors

Application of empirical interatomic potentials to liquid Si

Self-diffusivity of liquid silicon measured by pulsed laser melting

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