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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 386Computer Simulation of Plastic Deformation in Tial...

Computer Simulation of Plastic Deformation in Tial Alloys in the Presence of Chromium

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Abstract:

Quantum-mechanical calculations were used to investigate shear rupture in intermetallic titanium aluminide (TiAl) alloys in the presence of vacancy or chromium dopant. The substitution of both Ti and Al atoms by Cr atoms in the γ-TiAl crystal lattice was considered. The simulation of shear was carried out in the (111) slip plane along two directions, namely the [110] and [11-2]. The decrease in the shear resistance of the defects present in the γ-TiAl lattice was estimated. It was shown that when chromium occupies a titanium vacancy, it can compensate for this defect by increasing the shear modulus for the {111} <110> slip system.

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Physics and Technology of Nanostructured Materials IV

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Periodical:

Defect and Diffusion Forum (Volume 386)

Pages:

383-387

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.386.383

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Online since:

September 2018

Authors:

Anton A. Gnidenko*

Keywords:

Defects, Density Functional Theory, Modeling, Pseudopotential, Shear Rupture, Titanium Aluminide

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© 2018 Trans Tech Publications Ltd. All Rights Reserved

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[1] Titanium and Titanium Alloys: Fundamentals and Applications. Edited by C. Leyens, M. Peters. Wiley, (2003).

[2] Y. Zheng, L. Zhao, K. Tangri, Microstructure evolution during heat treatment of a Cr-bearing Ti3Al+TiAl alloy, Scr. Metall. Mater. 26 (1992) 219-224.

DOI: 10.1016/0956-716x(92)90176-f

[3] E. Hamzah, M. Kanniah, M. Harun, Effect of chromium addition on microstructure, tensile properties and creep resistance of as-cast Ti-48Al alloy, J. Mater. Sci. 42 (2007) 9063-9069.

DOI: 10.1007/s10853-007-1692-9

[4] Z.Y. He, Z.X. Wang, F. Zhang, Z.Y. Wang, X.P. Liu, Oxidation behavior of TiAl alloy treated by plasma surface chromizing process, Surface and Coatings Technology, 228 (2013) S287-S291.

DOI: 10.1016/j.surfcoat.2012.05.123

[5] X. Gonzea, B. Amadond, P.-M. Angladee, J.-M. Beukena, F. Bottind, P. Boulangera, F. Brunevalq, D. Calistej, R. Caracasl, M. Côtéo, T. Deutschj, L. Genovesei, Ph. Ghosezk, M. Giantomassia, S. Goedeckerc, D.R. Hamannm, P. Hermetp, F. Jolletd, G. Jomardd, S. Lerouxd, M. Mancinid, S. Mazevetd, M.J.T. Oliveiraa, G. Onidab, Y. Pouillona, T. Rangela, G.- M. Rignanesea, D. Sangallib, R. Shaltafa, M. Torrentd, M.J. Verstraetea, G. Zerahd and J.W. Zwanziger, ABINIT: First-principles approach to material and nanosystem properties, Computer Phys. Comm. 180 (2009).

[6] H. Hohenberg, W. Kohn, Inhomogeneous Electron Gas, Phys. Rev. 136 (1964) B864-B871.

DOI: 10.1103/physrev.136.b864

[7] W. Kohn, J.L. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140 (1965) A1133-A1138.

DOI: 10.1103/physrev.140.a1133

[8] J.P. Perdew, K. Burke, Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B. 54 (1996) 16533-16540.

DOI: 10.1103/physrevb.54.16533

[9] H.J. Monkhorst, J.D. Pack, Specials points for Brillouin-zone integrations, Phys. Rev. B. 13 (1976) 5188-5193.

DOI: 10.1103/physrevb.13.5188

[10] M. Fuchs, M. Scheffler, Ab initio pseudopotentials for electronic structure calculations of polyatomic systems using density functional theory, Comp. Phys. Commun. 119 (1999) 32-67.

DOI: 10.1016/s0010-4655(98)00201-x

[11] N. Troullier, J.L. Martins, Efficient pseudopotentials for plane-wave calculations, Phys Rev B. 43 (1991) 1993-(2006).

DOI: 10.1103/physrevb.43.1993

[12] W. B. Pearson, A Handbook of Lattice Spacing and Structure of Metals and Alloys. Pergamon Press, Oxford, (1967).

[13] K. Tanaka, M. Koiwa, Single-crystal elastic constants of intermetallic compounds, Intermetallics, 4 (1996) S29-S39.

DOI: 10.1016/0966-9795(96)00014-3

[14] G. Simmons, H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook, M.I.T. Press., (1971).

[15] A. W. Hull, W. P. Davey, Crystal structure of chromium, Phys. Rev. 14 (1919) 540-540.

[16] P. Olsson, I. Abrikosov, L. Vitos and J. Wallenius, Ab initio formation energies of Fe-Cr alloys, J. Nucl. Mater. 321 (2003) 84-90.

DOI: 10.1016/s0022-3115(03)00207-1

[17] D. Music, J. M. Schneider, Effect of transition metal additives on electronic structure and elastic properties of TiAl and Ti3Al, Phys. Rev. B. 74 (2006) 174110-1 - 174110-5.

[18] Shared Facility Center Data Center of FEB RAS, (Khabarovsk), http://lits.ccfebras.ru.