| Popis: |
The first-principles calculation with density functional theory (DFT) is a powerful tool for studying solid-solid interfacial behaviour at the atomic scale. In this study, the interfacial properties of Al2O3 (0001)/Pt (111) atomic layer deposited film, such as adhesion strength, fracture toughness; interfacial energy and stability are investigated using the Cambridge Serial Total Energy Package (CASTEP) code in Material Studio. Two interface models with different Pt (111) configurations are investigated to elucidate their influence on the adhesion strength and interfacial stability. Moreover, the density of states plots (PDCS) is presented to further comprehend the electronic structures and bonding nature of interface. The work of adhesion obtained from the calculations is 2.836 J/m2 and 2.694 J/m2 for model 1 and 2 respectively. In addition, the interfacial energy for model 1 (−6.429J/m2) is smaller than that of model 2 (−5.881J/m2). The calculated results indicate that model 1 possesses high interface strength and thermodynamic stability. The lattice mismatch was calculated to be 10.46%, suggesting the formation of semi-coherent interface formation with coherent structural interface structures and misfit dislocation networks (MDN). The results obtained from the density functional theory simulations were compared and correlated with available literature. |
