Coupling Length Scales for Multiscale Atomistics-Continuum Simulations: Atomistically Induced Stress Distributions in Si/Si{sub 3}N

Journal Article · Mon Aug 20 00:00:00 EDT 2001 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.87.086104· OSTI ID:40231025

Lidorikis, Elefterios; Bachlechner, Martina E; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya; Voyiadjis, George Z

A hybrid molecular-dynamics (MD) and finite-element simulation approach is used to study stress distributions in silicon/silicon-nitride nanopixels. The hybrid approach provides atomistic description near the interface and continuum description deep into the substrate, increasing the accessible length scales and greatly reducing the computational cost. The results of the hybrid simulation are in good agreement with full multimillion-atom MD simulations: atomic structures at the lattice-mismatched interface between amorphous silicon nitride and silicon induce inhomogeneous stress patterns in the substrate that cannot be reproduced by a continuum approach alone.

• Sponsoring Organization: (US)
• OSTI ID: 40231025
• Journal Information: Physical Review Letters, Vol. 87, Issue 8; Other Information: DOI: 10.1103/PhysRevLett.87.086104; Othernumber: PRLTAO000087000008086104000001; 042134PRL; PBD: 20 Aug 2001; ISSN 0031-9007
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
SILICON
SILICON NITRIDES
SIMULATION
SUBSTRATES