Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture
IBM Research Division, Almaden Research Center - San Jose, CA 95120, USA
2 Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375, USA
3 Department of Physics Division of Engineering and Applied Sciences, Harvard University - Cambridge, MA 02138, USA
Accepted: 15 October 1998
We have coupled the continuum, the atomistic, and the quantum descriptions of matter for a unified treatment of the dynamic fracture of silicon. We have devised schemes for handshaking between the finite-element, molecular dynamics and semi-empirical tight-binding representations. We illustrate and validate the methodology for brittle crack propagation in silicon.
PACS: 81.40.Jj – Elasticity and anelasticity, stress-strain relations / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations / 62.20.Dc – Elasticity, elastic constants
© EDP Sciences, 1998