Thermodynamic Prediction of Metastable Coating Structures in PVD Processes
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Philip Spencer
Abstract
The application of thermodynamic calculation methods to the prediction of ranges of composition of metastable coating structures formed in PVD processes is described. Particular attention is given to available methods for obtaining the stable-to-metastable structural transformation energies necessary to carry out the calculations. Using these methods in combination with experimental calorimetric data, calculations have been carried out with respect to (Ti, Al) N coatings with the hexagonal wurtzite and cubic NaCl structures. Comparison of the predicted ranges of these two structures is also made for a number of other (Me, Al) N systems, where Me is a transition metal.
Abstract
Es wird die Anwendung thermodynamischer Rechen-methoden zur Vorhersage der Zusammensetzungsbereiche metastabiler Schichtstrukturen beschrieben, welche in PVD-Prozessen gebildet werden. Besondere Beachtung liegt dabei auf den verfügbaren Methoden, um die Umwandlungsenergien von der stabilen in die metastabile Struktur zu erhalten, welche für die Berechnung notwendig sind. Mit Hilfe dieser Methoden wurden in Verbindung mit experimentellen kalorimetrischen Daten Rechnungen für (Ti, Al) N-Schichten mit hexagonaler Wurtzit- und kubischer NaCl-Struktur durchgeführt. Die vorhergesagten Existenzbereiche dieser beiden Strukturen werden für mehrere andere (Me, Al) N-Systeme verglichen, wobei Me ein Übergangsmetall ist.
Appendix
Data used for calculations in the AlN–TiN system. Both nitride components are assumed to have the stoichiometric composition.
System: AlN–TiN
HEXAGONAL PHASE – Redlich-Kister-Muggianu model
2 SUBLATTICES, SITES 1: 1 CONSTITUENTS: AL, TI : N
G(HEXAGONAL,AL:N;0)-H298(FCC_A1,AL;0)-H298(1/2_MOLE_N2(G),N;0) = -345837.00+359.862*T-54.3087*T*LN(T)+8.56E-04*T**2+2326000.0*T**(-1)-1.26000E+08*T**(-2)
G(HEXAGONAL,TI:N;0)-H298(1/2_MOLE_N2(G),N;0)-H298(HCP_A3,TI;0) =
-260305.0+330.498*T-52.4587*T*LN(T)-9.28E-04*T**2+1.48976561E-08*T**3 +871000.00*T**(-1)
L(HEXAGONAL,AL,TI:N;0) = 50000
CUBIC PHASE – Redlich Kister-Muggianu model
2 SUBLATTICES, SITES 1: 1
CONSTITUENTS: AL,TI : N
G(CUBIC,AL:N;0)-H298(FCC_A1,AL;0)-H298(1/2_MOLE_N2(G),N;0) = -305837.0+359.862*T-54.3087*T*LN(T)+8.56E-04*T**2+2326000.0*T**(-1) -1.2600E+08*T**(-2)
G(CUBIC,TI:N;0)-H298(1/2_MOLE_N2(G),N;0)-H298(HCP_A3,TI;0) =
-357905.00+330.498*T-52.4587*T*LN(T)-9.28E-04*T**2+1.48976561E-8*T**3 +871000.00*T**(-1)
L(CUBIC,AL,TI:N;0) = 50000
References
1 Saunders, N.; Miodownik, A.P.: J. Mater. Res. 1 (1986) 38.10.1557/JMR.1986.0038Suche in Google Scholar
2 Thermodynamic Properties of Inorganic Materials compiled by SGTE, Landolt-Börnstein, New Series, Group IV, Volume 19, Subvolume A – Pure Substances, Subvolume B – Binary Alloys, Springer-Verlag, Berlin (1999 onward).Suche in Google Scholar
3 Andersson, J.-O.; Fernandez Guillermet, A.; Hillert, M.; Jansson, B.; Sundman, B.: Acta Metall. 34 (1986) 437.10.1016/0001-6160(86)90079-9Suche in Google Scholar
4 Spencer, P.J.; Holleck, H.: High Temp. Sci. 27 (1990) 295.Suche in Google Scholar
5 Stolten, H.: Ph.D. Thesis, RWTH Aachen (1991).Suche in Google Scholar
6 Stolten, H.; Spencer, P.J.; Neuschütz, D.: J. Chim. Phys. 90 (1993) 209.10.1051/jcp/1993900209Suche in Google Scholar
7 Spencer, P.J.; Eriksson, G.; von Richthofen, A., in: Proc. CODATA’94, Chambery, Springer (1998).Suche in Google Scholar
8 Spencer, P.: CALPHAD 24 (2000) 72.Suche in Google Scholar
9 Pettifor, D.: New Scientist (1986) 48.Suche in Google Scholar
10 Spencer, P.J.: Thermochimica Acta 314 (1998) 1.10.1016/S0040-6031(97)00469-3Suche in Google Scholar
11 Fernandez Guillermet, A.; Grimvall, G.: Phys. Rev. B 40 (1989) 10582.10.1103/PhysRevB.40.10582Suche in Google Scholar
12 Haglund, J.; Grimvall, G.; Jarlborg, T.; Fernandez Guillermet, A.: Phys. Rev. B 43 (1991) 14400.10.1103/PhysRevB.43.14400Suche in Google Scholar
13 Fernandez Guillermet, A.; Grimvall, G.: J. Phys. Chem. Solids 53 (1992) 105.10.1016/0022-3697(92)90019-ASuche in Google Scholar
14 Fernandez Guillermet, A.; Haglund, J.; Grimvall, G.: Phys. Rev. B 45 (1992) 11557.10.1103/PhysRevB.45.11557Suche in Google Scholar
15 Fernandez Guillermet, A.; Frisk, K.: Unpublished work.Suche in Google Scholar
16 Fernandez Guillermet, A.; Haglund, J.; Grimvall, G.: Phys. Rev. B 48 (1993) 11673.10.1103/PhysRevB.48.11673Suche in Google Scholar
17 Fernandez Guillermet, A.; Frisk, K.: J. Alloys and Compounds 203 (1994) 77.10.1016/0925-8388(94)90717-XSuche in Google Scholar
18 Knotek, O.; Leyendecker, T.: J. Solid State Chem. 70 (1987) 318.10.1016/0022-4596(87)90071-5Suche in Google Scholar
19 Cremer, R.; Witthaut, M.; Neuschütz, D., in: W.D. Cho, H.Y. Sohn (eds.), ‘Value Addition Metallurgy’. The Minerals, Metals & Materials Society (1998) 249.Suche in Google Scholar
© 2001 Carl Hanser Verlag, München
Artikel in diesem Heft
- Frontmatter
- Editorial
- Dieter Neuschütz 65 Years
- Aufsätze/Articles
- Combinatorial Methods for Advanced Materials Research & Development
- Chemische Gasphasenabscheidung von SiC und SiC + Si auf Kohlenstoffsubstraten und ihre chemische Oberflächenmodifizierung
- Fabrication and Characterization of Hydrogen Absorption LaNi5 Alloy Films Sputtered on Nickel Substrate
- On the Importance of Gas Phase Chemistry in Two CVD Systems: Deposition of Silicon and Diamond
- Thermodynamic Prediction of Metastable Coating Structures in PVD Processes
- Setting Kinetic Controls for Complex Equilibrium Calculations
- Modeling of the Thermochemical Properties of Multicomponent Oxide Melts
- Subsolidus Phase Relationships of the β–Sialon Solid Solution in the Oxygen-Rich Part of the Nd–Si–Al–O–N System
- Investigation of Microstructure and Chemical Stability in Composites of NiAl Reinforced by Alumina-Silica Fibers
- Gesicherte Interpretationen der FTIR-Reflexionsspektren von SiC–CVD-Schichten durch Spektrensimulation
- Characterization of Cohesion, Adhesion and Creep-Properties of Dynamically Loaded Coatings through the Impact Tester
- Peculiarities of Diffusion Controlled Phase Formation in the Al–Co System
- Mitteilungen/Notifications
- Personen
- Bücher/Books
- Tagungen
Artikel in diesem Heft
- Frontmatter
- Editorial
- Dieter Neuschütz 65 Years
- Aufsätze/Articles
- Combinatorial Methods for Advanced Materials Research & Development
- Chemische Gasphasenabscheidung von SiC und SiC + Si auf Kohlenstoffsubstraten und ihre chemische Oberflächenmodifizierung
- Fabrication and Characterization of Hydrogen Absorption LaNi5 Alloy Films Sputtered on Nickel Substrate
- On the Importance of Gas Phase Chemistry in Two CVD Systems: Deposition of Silicon and Diamond
- Thermodynamic Prediction of Metastable Coating Structures in PVD Processes
- Setting Kinetic Controls for Complex Equilibrium Calculations
- Modeling of the Thermochemical Properties of Multicomponent Oxide Melts
- Subsolidus Phase Relationships of the β–Sialon Solid Solution in the Oxygen-Rich Part of the Nd–Si–Al–O–N System
- Investigation of Microstructure and Chemical Stability in Composites of NiAl Reinforced by Alumina-Silica Fibers
- Gesicherte Interpretationen der FTIR-Reflexionsspektren von SiC–CVD-Schichten durch Spektrensimulation
- Characterization of Cohesion, Adhesion and Creep-Properties of Dynamically Loaded Coatings through the Impact Tester
- Peculiarities of Diffusion Controlled Phase Formation in the Al–Co System
- Mitteilungen/Notifications
- Personen
- Bücher/Books
- Tagungen
