Quick search Find article
Quick search
Find article

Molecular dynamics studies of the dissociated screw dislocation in silicon

R Choudhury1, C Gattinoni1, G Makov1,2 and A De Vita1

Show affiliations


Characterizing the motion of dislocations through covalent, high Peierls barrier materials is a key problem in materials science, while despite the progress in experimental studies the actual observation of the atomistic behaviour involved in core migration remains limited. We have applied a hybrid embedding scheme to investigate the dissociated screw dislocation in silicon, consisting of two 30° partials separated by a stacking fault ribbon, under the influence of a constant external strain. Our 'learn on the fly' hybrid technique allows us to calculate the forces on atoms in the vicinity of the core region using the tight binding Kwon potential, whilst the remainder of the bulk matrix is treated within a classical approximation. Applying a 5% strain to the dissociated screw dislocation, for a simulation time of 100 ps at a temperature of 600 K, we observe movement of the partials through two different mechanisms: double kink formation and square ring diffusion at the core. Our results suggest that in these conditions, the role of solitons or anti-phase defects in seeding kink formation and subsequent migration is an important one, which should be taken into account in future studies.


PACS

61.72.Hh Indirect evidence of dislocations and other defects (resistivity, slip, creep, strains, internal friction, EPR, NMR, etc.)

62.20.F- Deformation and plasticity

81.40.Lm Deformation, plasticity, and creep

61.72.Bb Theories and models of crystal defects

61.72.Nn Stacking faults and other planar or extended defects

Subjects

Condensed matter: structural, mechanical & thermal

Dates

Issue 7 (24 February 2010)

Received 24 September 2009, in final form 17 November 2009

Published 3 February 2010



  1. Molecular dynamics studies of the dissociated screw dislocation in silicon

    R Choudhury et al 2010 J. Phys.: Condens. Matter 22 074210

  2. Extended DFT + U + V method with on-site and inter-site electronic interactions

    Vivaldo Leiria Campo Jr and Matteo Cococcioni 2010 J. Phys.: Condens. Matter 22 055602

  3. Deep x-ray lithography processing for batch fabrication of thick polymer-based antenna structures

    Atabak Rashidian et al 2010 J. Micromech. Microeng. 20 025026

  4. Exact results for an asymmetric annihilation process with open boundaries

    Arvind Ayyer and Kirone Mallick 2010 J. Phys. A: Math. Theor. 43 045003

  5. Finding mesoscopic communities in sparse networks

    I Ispolatov et al J. Stat. Mech. (2006) P09014

  6. Elastic relaxations associated with the Pm\bar {3}m R\bar {3}c transition in LaAlO3: III. Superattenuation of acoustic resonances

    M A Carpenter et al 2010 J. Phys.: Condens. Matter 22 035405

  7. Waveguide effect under 'antiguiding' conditions in graded anisotropic media

    A V Kozlov et al 2010 J. Phys.: Condens. Matter 22 075401

  8. Terahertz pulse imaging for tree-ring analysis: a preliminary study for dendrochronology applications

    J B Jackson et al 2009 Meas. Sci. Technol. 20 075502

  9. Thermal assisted ultrasonic bonding of multilayer polymer microfluidic devices

    Zongbo Zhang et al 2010 J. Micromech. Microeng. 20 015036

  10. Field dependence of temperature induced irreversible transformations of magnetic phases in Pr0.5Ca0.5Mn0.975Al0.025O3 crystalline oxide

    Archana Lakhani et al 2010 J. Phys.: Condens. Matter 22 032101

View by subject




Export






Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.