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Title page for ETD etd-03262012-212003

Type of Document Master's Thesis
Author alDosari, Majid Saad
URN etd-03262012-212003
Title Thermal Properties of Yttrium Aluminum Garnett from Molecular Dynamics Simulations
Degree Master of Science
Department Mechanical Engineering
Advisory Committee
Advisor Name Title
Greg Walker Committee Chair
Deyu Li Committee Member
Jason Valentine Committee Member
  • molecular dynamics
  • yag
  • thermal conductivity
  • heat capacity
  • thermal expansion
  • melting
Date of Defense 2012-01-25
Availability unrestricted
Yttrium Aluminum Garnet (YAG,Y_(3)Al_(5)O_(12)) and its varieties have applications in thermographic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y_(3)(Al_(1-x)Ga_(x))_(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, melting temperature, and thermal expansion. For various values of x, the simulations predicted no change in thermal expansion, and a decrease in specific heat with increasing x. The melting temperature was difficult to determine however. Non-equilibrium simulations predicted bulk thermal conductivity approaching experimental bulk values. Furthermore, conductivity for x=0 was higher than that of x=1, which was in turn higher than that of x=0.5 for all system sizes.

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