Journal of the American Ceramic Society, Vol.102, No.5, 2830-2840, 2019
Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations
The pyrochlore-type rare-earth oxides attract considerable attentions due to their outstanding properties and extensive applications. In this work, contour maps of mechanical/thermal properties as a function of A and B cation radii across a wide variety of A(2)B(2)O(7) (A = La-Lu and Y; B = Ti, Sn, Hf, Zr, Pr and Ce) pyrochlore oxides are studied using the first-principles calculations. The mechanical/thermal properties vary dramatically with increasing of the B cation sizes but do not show a strong systematic dependence on the A cation sizes. Furthermore, the machine learning algorithm is performed for the large family of pyrochlores and the parameters playing key role on mechanical/thermal properties are clarified. Besides, the expressions of focused mechanical and thermal properties are constructed. These results are expected to guide the future material design through composition tailoring.