Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations

ABSTRACTHydrogenated amorphous silicon films for photovoltaics and thin film transistors are deposited from silane containing discharges. The radicals generated in the plasma such as SiH3 and H impinge on the surface and lead to silicon film growth through a complex network of elementary surface processes that include adsorption, abstraction, insertion and diffusion of various radicals. Mechanism and kinetics of these reactions determine the film composition and quality. Developing deposition strategies for improving the film quality requires a fundamental understanding of the radical-surface interaction mechanisms. We have been using in situ multiple total internal reflection Fourier transform infrared spectroscopy and in situ spectroscopic ellipsometry in conjunction with atomistic simulations to determine the elementary surface reaction and diffusion mechanisms. Synergistic use of experiments and atomistic simulations elucidate elementary processes occurring on the surface. Herein, we review our current understanding of the reaction mechanisms that lead to a-Si:H film growth with special emphasis on the reactions of the SiH3 radical.

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Simulations of Defect and Diffusion Properties in The Interstitial CU-C Solid Solutions

MRS Proceedings ◽

10.1557/proc-527-69 ◽

1998 ◽

Vol 527 ◽

Cited By ~ 8

Author(s):

D.E. Ellis ◽

K.C. Mundim ◽

D. Fuks ◽

S. Dorfman ◽

A. Berner

Keyword(s):

Solid Solution ◽

Simulated Annealing ◽

Charge Transfer ◽

Density Functional ◽

Functional Results ◽

Atomistic Simulations ◽

Cluster Density ◽

A Charge ◽

And Diffusion ◽

Diffusion Properties

ABSTRACTHRSEM analyses of copper/graphite interfaces are presented, showing a narrow solid solution zone. Atomistic simulations in the framework of the Generalized Simulated Annealing approach lead to very reasonable relaxed geometries around carbon interstitials and vacancy complexes of a Cu host, and for a Cu/graphite interface. Embedded Cluster Density Functional results indicate a charge transfer of ~1 e to carbon, mostly from the first neighbor shell, in all relaxed environments studied.

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Atomistic simulations of ion implantation and diffusion

1999 International Conference on Simulation of Semiconductor Processes and Devices. SISPAD'99 (IEEE Cat. No.99TH8387) ◽

10.1109/sispad.1999.799255 ◽

2003 ◽

Author(s):

G.H. Gilmer ◽

L. Pelaz ◽

M. Jaraiz ◽

H.-J. Gossmann ◽

C.S. Rafferty

Keyword(s):

Ion Implantation ◽

Atomistic Simulations ◽

And Diffusion

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Meridional Circulation, Turbulence, and Diffusion Processes in Stars

International Astronomical Union Colloquium ◽

10.1017/s0252921100080477 ◽

1976 ◽

Vol 32 ◽

pp. 109-116 ◽

Cited By ~ 1

Author(s):

S. Vauclair

Keyword(s):

Convection Zone ◽

Diffusion Processes ◽

Meridional Circulation ◽

Diffusion Time ◽

Work In Progress ◽

First Results ◽

Stellar Envelopes ◽

And Diffusion ◽

Turbulence And Diffusion ◽

Hr Diagram

This paper gives the first results of a work in progress, in collaboration with G. Michaud and G. Vauclair. It is a first attempt to compute the effects of meridional circulation and turbulence on diffusion processes in stellar envelopes. Computations have been made for a 2 Mʘstar, which lies in the Am - δ Scuti region of the HR diagram.Let us recall that in Am stars diffusion cannot occur between the two outer convection zones, contrary to what was assumed by Watson (1970, 1971) and Smith (1971), since they are linked by overshooting (Latour, 1972; Toomre et al., 1975). But diffusion may occur at the bottom of the second convection zone. According to Vauclair et al. (1974), the second convection zone, due to He II ionization, disappears after a time equal to the helium diffusion time, and then diffusion may happen at the bottom of the first convection zone, so that the arguments by Watson and Smith are preserved.

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