Intrinsic Thermal Shock Behavior of Common Rutile Oxides

Rutile TiO 2, VO 2, CrO 2, MnO 2, NbO 2, RuO 2, RhO 2, TaO 2, OsO 2, IrO 2, SnO 2, PbO 2, SiO 2, and GeO 2 (space group P4 2/ mnm) were explored for thermal shock resistance applications using density functional theory in conjunction with acoustic phonon models. Four relevant thermomechanical properties were calculated, namely thermal conductivity, Poisson’s ratio, the linear coefficient of thermal expansion, and elastic modulus. The thermal conductivity exhibited a parabolic relationship with the linear coefficient of thermal expansion and the extremes were delineated by SiO 2 (the smallest linear coefficient of thermal expansion and the largest thermal conductivity) and PbO 2 (vice versa). It is suggested that stronger bonding in SiO 2 than PbO 2 is responsible for such behavior. This also gave rise to the largest elastic modulus of SiO 2 in this group of rutile oxides. Finally, the intrinsic thermal shock resistance was the largest for SiO 2, exceeding some of the competitive phases such as Al 2O 3 and nanolaminated Ti 3SiC 2. View Full-Tex