Summary: Molecular­dynamics simulation of thermal stress at the (100) diamond/substrate
interface: effect of film continuity
Irina Rosenblum
Departments of Physics and Chemical Engineering, Technion­IIT, 32000, Haifa, Israel
Joan Adler \Lambda
Department of Physics, Technion­IIT, 32000, Haifa, Israel
Simon Brandon
Department of Chemical Engineering, Technion­IIT, 32000, Haifa, Israel
Alon Hoffman
Department of Chemistry and the Solid State Institute,Technion­IIT, 32000, Haifa, Israel
(November 24, 1999)
We propose an approach to modeling the mismatch­induced residual thermal stress in microscopic
film/substrate systems using an atomistic simulation. Criteria for choosing model parameters nec­
essary for successful prediction of macroscopic stress­induced phenomena (quantitatively character­
ized by a reduction in binding energy) are discussed. The model is implemented in a molecular
dynamics simulation of compressive thermal stress at the (100) diamond/substrate interface. The
stress­induced binding energy reduction obtained in the simulation is in good agreement with our
model. The effect of sample size and local amorphization on obtained stress values is considered
and the maximum on the stress­strain dependence is explained in terms of the ``thermal spike'' be­
havior. Similarly to results from plasma deposition experiments, the dominant stress­induced defect

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

Collections: Physics