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Atomistic Modeling of Point and Extended Defects in Crystalline Materials

Published online by Cambridge University Press:  10 February 2011

Martin Jaraiz
Affiliation:
Dept. E. y Electronica, ETSIT Campous Miguel Delibes, 47011 Valladolid, Spain
Lourdes Pelaz
Affiliation:
Dept. E. y Electronica, ETSIT Campous Miguel Delibes, 47011 Valladolid, Spain
Emiliano Rubio
Affiliation:
Dept. E. y Electronica, ETSIT Campous Miguel Delibes, 47011 Valladolid, Spain
Juan Barbolla
Affiliation:
Dept. E. y Electronica, ETSIT Campous Miguel Delibes, 47011 Valladolid, Spain
George H. Gilmer
Affiliation:
Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974
David J. Eaglesham
Affiliation:
Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974
Hans J. Gossmann
Affiliation:
Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974
John M. Poate
Affiliation:
New Jersey Institute of Technology, Newark, New Jersey 07102
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Abstract

Atomistic process modeling, a kinetic Monte Carlo simulation technique, has the interest of being both conceptually simple and extremely powerful. Instead of reaction equations it is based on the definition of the interactions between individual atoms and defects. Those interactions can be derived either directly from molecular dynamics or first principles calculations, or from experiments. The limit to its use is set by the size dimensions it can handle, but the level of performance achieved by even workstations and PC's, together with the design of efficient simulation schemes, has revealed it as a good candidate for building the next generation of process simulators, as an extension of existing continuum modeling codes into the deep submicron size regime. Over the last few years it has provided a unique insight into the atomistic mechanisms of defect formation and dopant diffusion during ion implantation and annealing in silicon. Object-oriented programming can be very helpful in cutting software development time, but care has to be taken not to degrade performance in the critical inner calculation loops. We discuss these techniques and results with the help of a fast object-oriented atomistic simulator recently developed.

Type
Research Article
Copyright
Copyright © Materials Research Society 1998

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References

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