Based on the Green-Kubo relation from linear response theory, we calculated
the thermal current autocorrelation functions from classical molecular dyn
amics (MD) simulations. We examined the role of quantum corrections to the
classical thermal conduction and concluded that these effects are small for
fairly harmonic systems such as diamond. We then used the classical MD to
extract thermal conductivities for bulk crystalline systems. We find that (
at 300 K) C-12 isotopically pure perfect diamond has a thermal conductivity
45% higher than natural (1.1% C-13) diamond. This agrees well with experim
ent, which shows a 40%-50% increase. We find that vacancies dramatically de
crease the thermal conductivity, and that it can be described by a reciproc
al relation with a scaling as n(upsilon)(-alpha), with alpha =0.69 +/-0.11
in agreement with phenomenological theory (alpha =1/2 to 3/4). Such calcula
tions of thermal conductivity may become important for describing nanoscale
devices. As a first step in studying such systems, we examined the mass ef
fects on the thermal conductivity of compound systems, finding that the lay
ered system has a lower conductivity than the uniform system. (C) 2000 Amer
ican Institute of Physics. [S0021-9606(00)70140-1].