TY - THES

T1 - Computational analysis of chemical vapor deposition for nitride-based hard coatings

AU - Wurmitzer, Michael

N1 - no embargo

PY - 2023

Y1 - 2023

N2 - The kinetics of gas phase and surface chemistry from three nitride based hard coating chemical vapor deposition systems were analyzed using a simulation-based approach. These three systems include the titanium nitride, the aluminum nitride and the titanium-aluminum nitride CVD systems which used TiCl4, AlCl3 and NH3 as the precursor gas. As a first step surface site densities of the substrates were theoretically determined by the use of a crystalline model surface. Ab-initio calculations were performed in an effort to obtain thermodynamic data of the molecules in the gas phase. A reaction model for titanium-aluminum nitride was created using the proposed co-deposition of AlN and TiN respectively. All of the aforementioned analyses were necessary in order to perform a reacting flow simulation at the reactor scale. As a final step the growth behavior of the different systems with respect to different deposition parameters were examined. The results of all reacting flow simulations were within good agreement to experimental data.

AB - The kinetics of gas phase and surface chemistry from three nitride based hard coating chemical vapor deposition systems were analyzed using a simulation-based approach. These three systems include the titanium nitride, the aluminum nitride and the titanium-aluminum nitride CVD systems which used TiCl4, AlCl3 and NH3 as the precursor gas. As a first step surface site densities of the substrates were theoretically determined by the use of a crystalline model surface. Ab-initio calculations were performed in an effort to obtain thermodynamic data of the molecules in the gas phase. A reaction model for titanium-aluminum nitride was created using the proposed co-deposition of AlN and TiN respectively. All of the aforementioned analyses were necessary in order to perform a reacting flow simulation at the reactor scale. As a final step the growth behavior of the different systems with respect to different deposition parameters were examined. The results of all reacting flow simulations were within good agreement to experimental data.

KW - Chemical vapor deposition

KW - Simulation

KW - Ab-initio simulation

KW - Reactor modeling

KW - Chemical kinetics

KW - Gasphasenabscheidung

KW - Simulation

KW - Ab-initio Simulation

KW - Reaktorsimulation

KW - Chemische Kinetik

U2 - 10.34901/MUL.PUB.2023.22

DO - 10.34901/MUL.PUB.2023.22

M3 - Master's Thesis

ER -