Theoretical prediction on mechanical and thermal properties of a promising thermal barrier material:Y_(4)Al_(2)O_(9)

摘要

The mechanical and thermal properties of Y_(4)Al_(2)O_(9)were predicted using a combination of first-principles and chemical bond theory(CBT)calculations.Density functional theory(DFT)computations were performed for the structural,mechanical,and thermal properties,and the results were confirmed by chemical bond theory.Based on the calculated equilibrium crystal structure,heterogeneous bonding nature has been revealed,i.e.,Al-O bonds are stronger than Y-O bonds.Low second-order elastic constants c44,c55,and c66 demonstrate the low shear deformation resistance.Low G/B ratio suggests that Y_(4)Al_(2)O_(9)is a damage tolerant ceramic.Y_(4)Al_(2)O_(9)shows anisotropy in elastic behavior based on the discussion of direction dependence of Young’s modulus.The hardness is predicted to be 10.2 GPa from calculated elastic moduli.The thermal expansion coefficient(TEC)calculated by chemical bond theory is 7.51×10^(-6)K^(-1).In addition,the minimum thermal conductivity of Y_(4)Al_(2)O_(9)is estimated to be 1.13 W·m^(-1)·K^(-1),and the thermal conductivity decreases with temperature as 1305.6/T.