Online citations, reference lists, and bibliographies.

Structural And Mechanical Properties Of Ti1-XAlxN Studied By Ab Initio

X. Tan, Y. Q. Li, X. Liu, Y. Xie
Published 2011 · Materials Science

Cite This
Download PDF
Analyze on Scholarcy
Share
Ti1-xAlxN films have been shown to exhibit superior mechanical and thermal properties and are thus widely used for industrial applications. We have studied the structural and mechanical properties of fcc-TiN and fcc-Ti1-xAlxN solid solution (x=0.25 and x=0.5), using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, total energy, cohesive energy, elastic constants, etc, of the TiN lattice and when Al atoms replace Ti atoms in the TiN lattice. With regard to the cohesive energy of TiN and fcc-Ti1-xAlxN, we can obtain that the fcc-Ti1-xAlxN is metastable. Via comparation and analysis, it’s shown that the lattice parameter, cohesive energy and elastic constants decrease with increasing the content of Al. However, ductile behavior is promoted by Al addition.
This paper references
10.1016/J.SURFCOAT.2003.12.011
Structural and mechanical properties of titanium-aluminium nitride films deposited by reactive close-field unbalanced magnetron sputtering
P. Shum (2004)
10.1016/S0921-5093(03)00473-8
Properties of single layer and gradient (Ti,Al)N coatings
S. Paldey (2003)
10.1016/0022-4596(87)90293-3
The preparation of NaCl-type Ti1−xAlxN solid solution
S. Inamura (1987)
10.1016/J.PHYSB.2004.12.029
Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory
Yingyuan Teng (2005)
10.1126/science.245.4920.841
Prediction of New Low Compressibility Solids
A. Liu (1989)
10.1016/J.WEAR.2008.01.003
Deposition and characterization of hybrid filtered arc/magnetron multilayer nanocomposite cermet coatings for advanced tribological applications
Vladimir I. Gorokovsky (2008)
10.1116/1.573713
Titanium aluminum nitride films: A new alternative to TiN coatings
Wolf‐Dieter Münz (1986)
10.1016/S0022-3697(97)00251-5
Mechanical hardness: A semiempirical theory based on screened electrostatics and elastic shear
D. G. Clerc (1998)
10.1063/1.351651
Elastic constants of single‐crystal transition‐metal nitride films measured by line‐focus acoustic microscopy
J. Kim (1992)
10.1016/J.JPCS.2007.05.008
Elastic properties, thermal expansion coefficients and electronic structures of Ti0.75X0.25C carbides
K. Chen (2007)
10.1038/20148
Electronic mechanism of hardness enhancement in transition-metal carbonitrides
S. Jhi (1999)
The first principle research of ProPerities of TiN and TiC
Wang Qiang (2008)
10.1016/J.SURFCOAT.2004.07.075
Impact angle effects on the erosion–corrosion of superlattice CrN/NbN PVD coatings
M. Stack (2004)
10.1016/S0040-6090(98)01364-9
Phase transition and properties of Ti-Al-N thin films prepared by r.f.-plasma assisted magnetron sputtering
M. Zhou (1999)
10.1016/S0257-8972(96)02964-7
High temperature wear resistance of (TiAl)N films synthesized by cathodic arc plasma deposition
J. Han (1996)
10.1016/J.ACTAMAT.2006.09.045
Energetic balance and kinetics for the decomposition of supersaturated Ti1- xAlxN
P. H. Mayrhofer (2007)
10.1088/0022-3727/36/21/021
Alloying effects on elastic properties of TiN-based nitrides
K. Chen (2003)
10.1007/BF03220358
The oxidation of high-temperature intermetallics
J. Doychak (1989)
10.1116/1.574948
Industrial deposition of binary, ternary, and quaternary nitrides of titanium, zirconium, and aluminum
O. Knotek (1987)
10.1016/j.vacuum.2009.03.011
Ab initio study of the properties of Ti1-x-ySixAlyN solid solution
Luís Marques (2009)
10.1016/S0924-0136(03)00454-0
Effect of ductile layers in mechanical behaviour of TiAlN thin coatings
J. Castanho (2003)
10.1016/J.TSF.2006.03.028
First principles study of vacancies and Al substitutional impurities in δ-TiN
S. S. Carara (2006)
10.1016/0254-0584(96)80134-9
The deposition and wear properties of cathodic arc plasma deposition TiAIN deposits
K. Lin (1996)
10.1016/S0257-8972(02)00146-9
Structure and composition of TixAl1−xN thin films sputter deposited using a composite metallic target
J. Rauch (2002)
10.1023/A:1006738514096
Metastable Ti1−xAlxN films with different Al content
A. Kimura (2000)
10.1016/S0257-8972(03)00386-4
Effects of the morphology and structure on the elastic behavior of (Ti,Si,Al)N nanocomposites
S. Carvalho (2003)
10.1063/1.1565323
Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles
A. Arya (2003)
10.1016/J.MSEA.2006.10.012
Metastable phases and spinodal decomposition in Ti1−xAlxN system studied by ab initio and thermodynamic modeling, a comparison with the TiN–Si3N4 system
Ruikun Zhang (2007)
Keon Song, High temperature wear resistance of (TiAl)N films synthesized by cathodic arc plasma deposition Surface and Coatings Technology
Jeon G Han
10.1080/14786440808520496
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
S. F. Pugh (1954)
10.1016/0040-6090(93)90244-J
Crystal growth and microstructure of polycrystalline Ti1−xAlxN alloy films deposited by ultra-high-vacuum dual-target magnetron sputtering
U. Wahlström (1993)
Research progress of TiN coated multiple layer enhancement
Ru Qiang (2004)
10.1016/J.SURFCOAT.2005.08.097
Materials informatics for the design of novel coatings
L. Zhao (2005)
10.1016/0040-6090(93)90428-R
Mechanical properties of heat treated and worn PVD TiN, (Ti, Al)N, (Ti, Nb)N and Ti(C, N) coatings as measured by nanoindentation
E. Vancoille (1993)
10.1016/J.TSF.2004.05.087
Hardening mechanisms of nanocrystalline Ti–Al–N solid solution films
Z.-J. Liu (2004)



This paper is referenced by
Semantic Scholar Logo Some data provided by SemanticScholar