TY - GEN
T1 - A first principle study on the adhesion and stability of Al2O3 (0001)/PT (111) film interface
AU - Mohlala, Lesego M.
AU - Coetzee, Rigardt A.M.
AU - Jen, Tien Chien
AU - Olubambi, Peter A.
N1 - Publisher Copyright:
Copyright © 2019 ASME.
PY - 2019
Y1 - 2019
N2 - 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 (PDOS) is presented to further comprehend the electronic structures and bonding nature of interface. The work of adhesion obtained from the calculations is2.836 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.
AB - 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 (PDOS) is presented to further comprehend the electronic structures and bonding nature of interface. The work of adhesion obtained from the calculations is2.836 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.
KW - Aluminum oxide
KW - Atomic layer deposition
KW - Interfacial properties
KW - Metal/oxide interface
KW - Platinum
KW - Protective layer
UR - http://www.scopus.com/inward/record.url?scp=85078761437&partnerID=8YFLogxK
U2 - 10.1115/IMECE2019-10693
DO - 10.1115/IMECE2019-10693
M3 - Conference contribution
AN - SCOPUS:85078761437
T3 - ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
BT - Advanced Manufacturing
PB - American Society of Mechanical Engineers (ASME)
T2 - ASME 2019 International Mechanical Engineering Congress and Exposition, IMECE 2019
Y2 - 11 November 2019 through 14 November 2019
ER -