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Ab-initio study of metal-zirconia interfaces

A comparative theoretical study of metal-zirconia interfaces with BCC and FCC metals was performed using pseudopotential approach with LDA and GGA approximation for exchange-correlation functional. It was shown that the high adhesion can be achieved at the O-terminated Me/ZrO2(001) interface with BCC metals that is related to large charge transfer from metal film to substrate and increase of an ionic contribution in the chemical bonding. The structural and electronic factors which are responsible for decrease of adhesion at differently oriented metal-zirconia interfaces are discussed. The influence of CaO, MgO and Y2O3 doping on the work of separation (Wsep) at Me(001)/c-ZrO2(001) is analyzed.