Guo, XingyeKnapp, JamesLi, LiJung, Yeon-GilZhang, Jing2014-10-212014-10-212014-04-11Guo, X., Knapp, J., Li, L., Jung, Y., Zhang, J. (2014, April 11). STUDY OF THE THERMAL AND MECHANICAL PROPERTIES OF LA2ZR2O7 USING FIRST PRINCIPLE METHOD. Poster session presented at IUPUI Research Day 2014, Indianapolis, Indiana.https://hdl.handle.net/1805/5329poster abstractAs an advanced thermal barrier coating, Lanthanum zirconia (La2Zr2O7) has been studied in this paper using first principle calculations. La2Zr2O7 crystal bulk was used in this calculation. The lattice parameter, mechanical and thermal properies of La2Zr2O7 were investigated by means of density functional theory (DFT). Hydrostatic pressure-dependent elasticity constant, bulk modulus were calculated. The thermal conductivity was calculated based on fick’s law using a 20 layers supercell. La2Zr2O7 coating samples were spraied by APS equipment, the coating samples were identified by XRD and observed by optical microscope. The thermal effect of Ce doping of the La2Zr2O7 were studied by ab initial calculations. The calculated properties have considerable good agreement with others experimental and calculation results.en-USLanthanum zirconiamechanical propertiesOther