First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an alpha-Al2O3(1(1)over-bar02) substrate

Article

关键词: THERMAL-BARRIER COATINGS;    YTTRIA-STABILIZED ZIRCONIA;    TOTAL-ENERGY CALCULATIONS;    PROJECTOR AUGMENTED-WAVE;    MARTENSITIC PHASE-TRANSFORMATION;    INHOMOGENEOUS ELECTRON-GAS;    AB-INITIO;    MOLECULAR-DYNAMICS;    TETRAGONAL ZIRCONIA;    STRUCTURAL-PROPERTIES;   

DOI  :  10.1103/PhysRevB.62.16968

来源: SCIE

【 摘 要 】

We have studied an alumina/zirconia interface using the all-electron projector augmented wave formalism within density functional theory. We present the electronic, structural, and energetic properties of the ZrO2(001)/(alpha -Al2O3(1 (1) over bar 02) interface as well as of the free alpha -Al2O3(1 (1) over bar 02) and ZrO2(001) surfaces. We find that the generalized gradient correction significantly lowers the oxide surface energies, compared to values obtained by the local density approximation. The monoclinic-tetragonal transition in ZrO2(001) thin films is discussed as well as strain effects involved in the interface formation. The stoichiometric alumina/zirconia interface is found to be weakly bonded, regardless of the film thickness, and the ZrO2(001)/alpha -Al2O3(1 (1) over bar 02) interface has a rather epitaxial character, due to a low lattice mismatch of similar to4%. The impact of such weak interactions on ceramic coating stability is discussed.

【 授权许可】

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