Paper Titles

Study on the Properties of Ultra High Performance Fiber Reinforced Concrete
p.3305

Investigating the Mechanical Properties of 0.5% Copper and 0.5% Nickel Austempered Ductile Iron with Different Austempering Parameters
p.3313

Deep Cryogenic Treatment on Aluminum Silicon Carbide (Al-SiC) Composite
p.3320

Microstructure and Friction and Wear Properties of the Composite Material of TiC/7075 in Powder Metallurgy
p.3325

Structural and Mechanical Properties of Ti1-XAlxN Studied by Ab Initio
p.3331

Study on the Degradation of Low Molecular Organics Using Boron-Doped Diamond Electrode
p.3341

Properties and Sintering Mechanism of Lightweight Sludge-Flyash-Clay Ceramics
p.3346

Technology Research on Waterworks Sludge for Ceramsite
p.3352

Effect of Axial Force on Mechanical and Metallurgical Properties of Friction Stir Welded AA6082 Joints
p.3356

HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 383-390Structural and Mechanical Properties of Ti1-XAlxN...

Structural and Mechanical Properties of Ti1-XAlxN Studied by Ab Initio

Article Preview

Abstract:

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.

You might also be interested in these eBooks

Manufacturing Science and Technology, ICMST2011

Info:

Periodical:

Advanced Materials Research (Volumes 383-390)

Pages:

3331-3337

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.383-390.3331

Citation:

Cite this paper

Online since:

November 2011

Authors:

Xin Tan, Yu Qing Li, Xue Jie Liu, Yan Hui Xie

Keywords:

Ab Initio Calculation, Hard Coating, Mechanical Property, Titanium Aluminum Nitride

Export:

RIS, BibTeX

Price:

Permissions:

Request Permissions

[1] M.M. Stack, Y. Purandare, and P. Hovsepian, Impact angle effects on the erosion–corrosion of superlattice CrN/NbN PVD coatings, Surf. Coat. Technol. Vol. 188–189, pp.556-565, November- December (2004).

DOI: 10.1016/j.surfcoat.2004.07.075

[2] V.I. Gorokhovsky, C. Bowman, P.E. Gannon, D. VanVorous, A.A. Voevodin, C. Muratore, Y.S. Kang, and J.J. Hu, Deposition and characterization of hybrid filtered arc/magnetron multilayer nanocomposite cermet coatings for advanced tribological applications, Wear Vol. 256 Issues 5–6, pp.741-755, August (2008).

DOI: 10.1016/j.wear.2008.01.003

[3] J. Y. Rauch, C. Rousselot, and N. Martin, Structure and composition of TixAl1−xN thin films sputter deposited using a composite metallic target, Surf Coat Technol, Vol. 157, pp.138-143, August (2002).

DOI: 10.1016/s0257-8972(02)00146-9

[4] .

[10] E. Vancoille, J.P. Celis, and J.R. Roos, Mechanical properties of heat treated and worn PVD TiN, (Ti, Al)N, (Ti, Nb)N and Ti(C, N) coatings as measured by nanoindentation, Thin Solid Films, Vol. 224, Issue 2, pp.168-176, March (1993).

DOI: 10.1016/0040-6090(93)90428-r

[5] O. Knotek, W.D. Münz and T. Leyendecker, Industrial deposition of binary, ternary and quaternary nitrides of titanium, zirconium and aluminum, J. Vac. Sci. Technol. Vol. A5, p.2173– 2179, (1987).

DOI: 10.1116/1.574948

[6] W. -D. Munz, Titanium aluminum nitride films: a new alternative to TiN coatings, J. Vac. Sci. Technol, A Volume 4, Issue 6, pp.2717-2725, November (1986).

[7] Welsch G, Kahveci A I. Oxidation of high temperature intermetallics, The Minerals, Metals &. Materi-als Society, USA, p.207, (1987).

[8] Jeon G. Han, Joo S. Yoon, Hyung J. Kim, Keon Song, High temperature wear resistance of (TiAl)N films synthesized by cathodic arc plasma deposition Surface and Coatings Technology, Volumes 86-87, Part 1, pp.82-871 December (1996).

DOI: 10.1016/s0257-8972(96)02964-7

[9] K.L. Lin M.Y. Hwang，and C.D. Wu, The deposition and wear properties of cathodic arc plasma deposition TiAIN deposits, Materials Chemistry and Physics, Volume 46, Issue 1, pp.77-83 October (1996).

DOI: 10.1016/0254-0584(96)80134-9

[10] P.H. Mayrhofer, F.D. Fischer, H.J. Böhm, C. Mitterer, and J.M. Schneider, Energetic balance and kinetics for the decomposition of supersaturated Ti1−xAlxN, Acta Materialia, Volume 55, Issue 4, pp.1441-1446, February (2007).

DOI: 10.1016/j.actamat.2006.09.045

[11] S. PalDey, and S.C. Deevi, Properties of single layer and gradient (Ti, Al)N coatings, Mater. Sci. Eng. Vol. 361, pp.1-8, November (2003).

DOI: 10.1016/s0921-5093(03)00473-8

[12] A. Kimura, H. Hasegawa, K. Yamada, and T. Suzuki, Metastable Ti1-xAlxN films with different Al content, Journal of Materials Science Letters, Vol. 19, pp.601-602, (2000).

[13] Min Zhou, Y. Makino, M. Nose, and K. Nogi, Phase transition and properties of Ti-Al-N thin films prepared by r. f. -plasma assisted magnetron sputtering, Thin Solid Films, Vol. 339, pp.203-208, February (1999).

DOI: 10.1016/s0040-6090(98)01364-9

[14] S. Inamura, K. Nobugai, and F. Kanamaru. The preparation of NaCl-type Ti1−xAlxN solid solution, Journal of Solid State Chemistry, Vol. 68, Issue 1, pp.124-127, May (1987).

DOI: 10.1016/0022-4596(87)90293-3

[15] L. Marques, S. Carvalho, F. Vaz, M.M.D. Ramos, and L. Rebouta, ab-initio Study of the properties of Ti1-x-ySixAlyN solid solution, Vacuum, Vol. 83, n 10, pp.1240-1243, June (2009).

DOI: 10.1016/j.vacuum.2009.03.011

[16] Chen Kuiying, L.R. Zhao, John Rodgers, and John S. Tse, Alloying effects on elastic properties of TiN-based nitrides, Journal of Physics D: Applied Physics, Vol. 36, n 21, pp.2725-2729, November 7, (2003).

DOI: 10.1088/0022-3727/36/21/021

[17] Zhao Lin Ruo, K. Chen, Q. Yang, J.R. Rodgers, and S.H. Chiou, Materials informatics for the design of novel coatings, Surface and Coatings Technology, Vol. 200, pp.1595-1599, November 21, (2005).

DOI: 10.1016/j.surfcoat.2005.08.097

[18] Wang Qiang, The first principle research of ProPerities of TiN and TiC, CNKI: CDMD: 2. 2008. 061908.

[19] S.S. Carara, L.A. Thesing, and P. Piquini, First principles study of vacancies and Al substitutional impurities in δ-TiN, Thin Solid Films, Vol. 515 p.2730–2733, (2006).

DOI: 10.1016/j.tsf.2006.03.028

[20] R.F. Zhang, and S. Veprek, Metastable phases and spinodal decomposition in Ti1−xAlxN system studied by ab initio and thermodynamic modeling, a comparison with the TiN–Si3N4 system, Materials Science and Engineering A, Vol. 448, p.111–119, March (2007).

DOI: 10.1016/j.msea.2006.10.012

[21] S. Carvalho, E. Ribeiro, L. Rebouta, F. Vaz, E. Alves, D. Schneider, and A. Cavaleiro, Effects of the morphology and structure on the elastic ehavior of (Ti, Si, Al)N nanocomposites, Surface and Coatings Technology, Vol. 174 –175, p.984–991, (2003).

DOI: 10.1016/s0257-8972(03)00386-4

[22] J.O. Kim, J.D. Achenbach, P.B. Mirkarimi, M. Shin, and S.A. Barnett, J. Appl. Phys. Vol. 72, p.1805, (1992).

[23] A.Y. Liu, and M.L. Cohen, Prediction of New Low Compressibility Solids, Science, Vol. 245, pp.841-842, August (1989).

DOI: 10.1126/science.245.4920.841

[24] P.W. Shum, K.Y. Li, Z.F. Zhou, and Y.G. Shen, Structural and mechanical properties of titanium–aluminium–nitride films deposited by reactive close-field unbalanced magnetron sputtering, Surface and Coatings Technology, Vol. 185, Issues 2-3, , Pages 245-253 22 July (2004).

DOI: 10.1016/j.surfcoat.2003.12.011

[25] J.M. Castanho, and M.T. Vieira, Effect of ductile layers in mechanical behaviour of TiAlN thin coatings, Journal of Materials Processing Technology, Vol. 143-144, pp.352-357, 20 December (2003).

DOI: 10.1016/s0924-0136(03)00454-0

[26] Yingyuan Teng, Shenglong Zhu, Fangying Zhang, Mingsheng Li, Fuhui Wang, and Weitao Wu, Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory, Physica B: Condensed Matter, Vol. 358, n 1-4, pp.77-85, April (2005).

DOI: 10.1016/j.physb.2004.12.029

[27] A. Arya, and Emily A. Carter, Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles, Journal of Chemical Physics, Vol. 118, n 19, pp.8982-8996, May 15, (2003).

DOI: 10.1063/1.1565323

[28] Ru Qiang, Huang Nacan, Hu Shejun, Hu Xianqi, and Sheng Gang, Research progress of TiN coated multiple layer enhancement, Tool Technology, Vol. 38, p.3~8, August (2004).

[29] U. Wahlström, L. Hultman, J. -E. Sundgren, F. Adibi, I. Petrov, and J.E. Greene. Crystal growth and microstructure of polycrystalline Ti1−xAlxN alloy films deposited by ultra-high-vacuum dual-target magnetron sputtering, Thin Solid Files, Vol. 235, p.62, November (1993).

DOI: 10.1016/0040-6090(93)90244-j

[30] Seung-Hoon Jhi, Jisoon Ihm, Steven G. Louie, and Marvin L. Cohen, Electronic mechanism of hardness enhancement in transition-metal carbonitrides, Nature, Vol. 399, pp.132-134, May (1999).

DOI: 10.1038/20148

[31] Z. -J. Liu, P.W. Shum, and Y.G. Shen, Hardening mechanisms of nanocrystalline Ti–Al–N solid solution films, Thin Solid Films, Vol. 468, p.161–166, (2004).

DOI: 10.1016/j.tsf.2004.05.087

[32] D.G. Clerc, and H.M. Ledbetter, Mechanical hardness: A semiempirical theory based on screened electrostatics and elastic shear, J. Phys. Chem. Solids, Vol. 59, pp.1071-1095, June-July (1998).

DOI: 10.1016/s0022-3697(97)00251-5

[33] S.F. Pugh, Philos. Mag. Vol. 45, pp.823-843, (1954).

[34] Kuiying Chen, and Linruo Zhao, Elastic properties, thermal expansion coefficients andelectronic structures of Ti0. 75X0. 25C carbides, Journal of Physics and Chemistry of Solids, Vol. 68, pp.1805-1811, (2007).

DOI: 10.1016/j.jpcs.2007.05.008