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This study performed first-principle-based calculations of the interface adhesion work in interface models of three terminal systems: CrAlSiNSi/WC-Co, CrAlSiNN/WC-Co, and CrAlSiNAl/WC-Co. The results proved that the CrAlSiNSi/WC-Co and CrAlSiNAl/WC-Co interface models had the highest and lowest interface adhesion work values (4.312 and 2.536 J·m−2), respectively. Thus, the latter model had the weakest interface bonding property. On this basis, rare earth oxides CeO2 and Y2O3 were doped into the Al terminal model (CrAlSiNAl/WC-Co). Then, doping models of CeO2 and Y2O3 doped on the WC/WC, WC/Co, and CrAlSiNAl/WC-Co interfaces were established. The adhesion work value was calculated for the interfaces in each doping model. When CeO2 and Y2O3 were doped in the WC/WC and CrAlSiNAl/WC-Co interfaces, four doping models were constructed, each model contains interfaces withreduced adhesion work values, indicating deteriorated interface bonding properties. When the WC/Co interface was doped with CeO2 and Y2O3, the interface adhesion work values of the two doping models are both increased, and Y2O3 doping improved the bonding properties of the Al terminal model (CrAlSiNAl/WC-Co) more significantly than CeO2 doping. Next, the charge density difference and the average Mulliken bond population were estimated. The WC/WC and CrAlSiNAl/WC-Co interfaces doped with CeO2 or Y2O3, with decreased adhesion work, exhibited low electron cloud superposition and reduced values of charge transfer, average bond population, and interatomic interaction. When the WC/Co interface was doped with CeO2 or Y2O3, superposition of the atomic charge densities of electron clouds was consistently observed at the CrAlSiNAl/WC-Co interface in the CrAlSiNAl/WC/CeO2/Co and CrAlSiNAl/WC/Y2O3/Co models; the atomic interactions were strong, and the interface bonding strength increased. When the WC/Co interface was doped with Y2O3, the superposition of atomic charge densities and the atomic interactions were stronger than for CeO2 doping. In addition, the average Mulliken bond population and the atomic stability were also higher, and the doping effect was better. |
