THERMAL PROPERTIES OF YTTRIUM ALUMINUM GARNETT FROM MOLECULAR DYNAMICS SIMULATIONS

MS al-Dosari and DG Walker, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 1 PTS A AND B, 333-338 (2011).

Yttrium Aluminum Garnet (YAG, Y3Al5O12) and its varieties have applications in therm graphic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y-3(Al1-xGax)(5)O-12) are explored with molecular dynamics simulations. For YAG at 300K, the simulations gave values close to experimental values for constant- pressure specific heat, thermal expansion, and bulk thermal conductivity. For various values of x, the simulations predicted no change in thermal expansion, an increase in specific heat, and a decrease in thermal conductivity for x=50%. Furthermore, the simulations predicted a decrease in thermal conductivity with decreasing system size.

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