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A molecular dynamics investigation on grain disappearance at a triple junction in polycrystalline silicon

Published online by Cambridge University Press:  21 March 2011

Alessandra Satta ,
Luciano Colombo  and
Fabrizio Cleri
Alessandra Satta
Affiliation:
Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica, Università di Cagliari Cittadella Universitaria, I-09042, Monserrato - Cagliari, Italy
Luciano Colombo
Affiliation:
Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica, Università di Cagliari Cittadella Universitaria, I-09042, Monserrato - Cagliari, Italy
Fabrizio Cleri
Affiliation:
Ente Nuove Tecnologie, Energiae Ambiente, Divisione Materiali, Centro Ricerche Casaccia, CP 2400, I-00100 Roma, Italy, and Istituto Nazionale per la Fisica della Materia, Roma, Italy
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Abstract

Topological changes in microstructure are strictly related to the microscopic evolution of triple junctions (TJ). The three-sided grain disappearance, usually called T2 process, is here investigated via 3D-atomistic modeling. In particular the stability of a three-sided grain insertion in a triple junction in silicon is studied within the framework of Molecular Dynamics simulations. The Stillinger-Weber interatomic potential is adopted and constant-traction border conditions are considered to ensure a proper embedding of the atomistic region in a virtually infinite bulk continuum. Dealing with the T2-event, the critical radius below which the three- sided inner grain become unstable is evaluated to be three to four times the lattice constant of silicon. Moreover, we show that the instability sets in through the amorphization of the central shrinking grain.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA1.7
Copyright
Copyright © Materials Research Society 2001

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References

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