Molecular Dynamics Simulation of Thermal Conduction over Silicon-Germanium Interface Ruxandra Costescu Erica Saltzman Zhi Tang
Purpose Thermal conductivity () a measure of thermal transport behavior across interfaces is little-understood and drastically different from bulk behavior; interface thermal conductance (C) is significant for ultra-thin films (~100 nm). Si and Ge are important to semiconductor and microelectronics industries
Previous Research
Geometry
Boundary Conditions Hard-wall in longitudinal dimension
Temperature Regulations Initial conditions: hot, cold, and intermediate temperatures
Tersoff Potential
Calculations
Results
Results
Results Interface conductance results
Results Si+Ge(MD) smaller than eq as expected and the right order of magnitude; but dependence on temperature unclear DMM prediction of ~108 W/(m2 K) at 80 K reasonably close to calculated range of CSi/Ge Our values range from ~ 2 - 5 107 W/(m2 K) the right order of magnitude of C Preliminary calculation for opposite direction of temp. gradient shows drastically different behavior (approximations fail?)
Results Fe (“fictitious force”) quantum correction interface geometry compare t.c. results to exactly equivalent experimental data
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