Article : [SHEET512]
Titre : J.C.H. SPENCE, Y. M. HUANG, O. SANKEY, Lattice trapping and surface reconstruction for silicon cleavage on (111). AB-INITIO quantum molecular dynamics calculations, Acta. metall. mater. Vol. 41, No. 1O, pp. 2815-2824, 1993
Auteur : J.C.A. SPENCE
Source : Acta. metall. mater. Vol. 41, No. 1O.
Pages : 2815 - 2824
Date : 1993
Info : Printed in Great Britain
Number : 0956-7151/93 S6.00 + 0.00
Stockage : Thierry LEQUEU
Info : (Received 26 January /993; in revised form 26 March /993)
Abstract :
This paper describes calculations by ab-initio quantum molecular dynamics methods of the dependence of lattice trapping
energies on applied load for cracks running on (III) in silicon. A type of flexible boundary condition is used in which
outer atom positions are relaxed using an empirical interatomic potential, while inner atoms are treated ab-initio.
The form of the surface reconstruction which results from cleavage is also predicted for both the shuffle and glide
cleavages. The fractional range of loads Kmax/Kmin in the lattice trapping range (without kinks) is found to be 1.31 and
the energy barrier to the advance of a straight crack line along [110] is found to be 0.24 eV per surface atom.
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