First-principles calculations of stacking fault energy in titanium alloys
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Abstract
The research of plastic deformation of metals attaches great importance to stacking fault energy (SFE). In this paper, we derive the expressions of four types (I1, I2, E and T2) of basal plane SFEs of hcp-Ti within the framework of the Ising model. Based on this model, alloying effects on the stacking fault energy (SFE) of titanium alloys are investigated via first-principles calculations. It is found that SFE always decreases with addition of alloying elements. The distribution of lattice parameters of all the studied Ti95X5 has a direct relationship with alloying element’s atomic radii. Additionally, SFEs decrease linearly with the solutes concentration increasing in the Ti-based alloys. This work provides some useful data for new Ti alloys design.
Keywords
Stacking fault energy; Ising model; Alloying and concentration effects; First-principles calculations
Cite this paper
Angyang Yu,
First-principles calculations of stacking fault energy in titanium alloys
, SCIREA Journal of Physics.
Volume 1, Issue 1, October 2016 | PP. 1-10.
References
[ 1 ] | E.A. Loria. Quo vadis gamma titanium aluminide. Intermetallics 9 (2001) 997-1001 |
[ 2 ] | Legrand B 1984 Influence de la structure electronique sur la facilit´ e relative des glissements dans les m´ etaux de´structure hexagonale compacte PhD Thesis Universite Pierre et Marie Curie, Paris, France´ |
[ 3 ] | Legrand B 1985 Structure du coeur des dislocations vis 1/3a<1 1 2 0> dans le titane Phil. Mag. A 52 83–97 |
[ 4 ] | Legrand P B 1984 Relations entre la structure lectronique et la facilit de glissement dans les mtaux hexagonaux compacts Phil. Mag. B 49 171–84 |
[ 5 ] | Legrand B 1986 Comment on ‘computer simulation of dislocation cores in h.c.p. metals’ by D J Bacon and M H Liang Phil. Mag. A 54 43–4 |
[ 6 ] | Guo Z, Miodownik AP, Saunders N, Schille HP. Influence of stacking-fault energy on high temperature creep of alpha titanium alloys. Scripta Materialia 54 (2006) 2175–2178 |
[ 7 ] | Wu X, Wang R and Wang S. Generalized-stacking-fault energy and surface properties for hcp metals: a first-principles study. Applied Surface Science 256 (2010) 3409–3412 |
[ 8 ] | Kwasniak, P.; Muzyk, M.; Garbacz, H. et al. Influence of C, H, N, and O interstitial atoms on deformation mechanism in titanium-First principles calculations of generalized stacking fault energy. Materials Letters 94 (2013) 92–94 |
[ 9 ] | Piotr Kwasniak, Piotr´ Spiewak, Halina Garbacz, and Krzysztof J. Kurzydłowski PHYSICAL REVIEW B 89, 144105 (2014) |
[ 10 ] | Magali Benoit, Nathalie Tarrat. Modelling Simul. Mater. Sci. Eng. 21 (2013) 015009 (17pp) |
[ 11 ] | Chetty N, Weinert M. Phys Rev B 1997; 56:10844. |
[ 12 ] | Wright AF. J Appl Phys 1997;82:5259. |
[ 13 ] | Andersen OK, Jepsen O, Krier G. In: Kumar V, Andersen OK, Mookerjee A, editors. Lectures on methods of electronic structure calculations. Singapore: World Scientific; 1994. p.63. |
[ 14 ] | Vitos L, Skriver HL, Johansson B, Kolla´r J. Comp Mater Sci. 2000; 18:24. |
[ 15 ] | Vitos L, Abrikosov IA, Johansson B. Phys Rev Lett 2001; 87:156401. |
[ 16 ] | Soven P. Phys Rev 1967; 156:809. |
[ 17 ] | Vitos L, Nilsson J-O, Johansson B. Acta Mater 2006; 54:3821. |
[ 18 ] | Lu J, Hultman L, Holmstrom E, Antonsson KH, Grehk M, Li W, Vitos L, Golpayegani A. Stacking fault energies in austenitic stainless steels. ACTA MATERIALIA. 111 (2016) 39-46 DOI: 10.1016/j.actamat.2016.03.042 |
[ 19 ] | Dick A, Hickel T, Neugebauer J. Steel Res Int 2009; 80:603 |
[ 20 ] | Ostanin S A and Trubitsin V Y 1997 A simple model for calculating the P-T phase diagram of Ti J. Phys. |
[ 21 ] | Domain C and Legris A. Investigation of glide properties in hexagonal titanium and zirconium: an ab initioatomic scale study IUTAM Symp. on Mesoscopic Dynamics of Fracture Process and Materials Strength: Solid Mechanics and its Applications (Osaka) 2004; vol 115 pp 411–420 ed Y Shibutani and H Kitagawa (Berlin: Springer) |
[ 22 ] | Trinkle DR, Jones MD, Hennig RG, Rudin SP, Albers RC and Wilkins JW. Empirical tight-binding model for titanium phase transformations, Phys. Rev. B 2006; 73: 094123 |
[ 23 ] | Partridge P 1967 Metall. Rev. 118 169 |