Ab initio modeling of TWIP and TRIP effects in $$\beta$$-Ti alloys
Source abstract
Abstract
Abstract Transformations in bcc-$$\beta$$, hcp-$$\alpha$$, and the $$\omega$$ phases of Ti alloys are studied using density functional theory for pure Ti and Ti alloyed with Al, Si, V, Cr, Fe, Cu, Nb, Mo, and Sn. The $$\beta$$-stabilization caused by alloying Si, Fe, Cr, and Mo was observed, but the most stable phase appears between the $$\beta$$ and the $$\alpha$$ phases, corresponding to the martensitic $$\alpha ''$$ phase. Next, the $$\{112\}\langle 11\bar{1}\rangle$$ bcc twins are separated by a positive barrier, which further increases by alloying w.r.t. pure Ti. The $$\{332\}\langle 11\bar{3}\rangle$$ twinning yields negative barriers for all species but Mo and Fe. This is because the transition state is structurally similar to the $$\alpha$$ phase, which is preferred over the $$\beta$$ phase for the majority of alloying elements. Lastly, the impact of alloying on twin boundary energies is discussed. These results may serve as design guidelines for novel Ti-based alloys with specific application areas. Graphical Abstract
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Research context
OpenAlex topics: Titanium Alloys Microstructure and Properties · Intermetallics and Advanced Alloy Properties · Metal and Thin Film Mechanics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (41)
Show source-provided references
1. M. Najafizadeh, S. Yazdi, M. Bozorg, M. Ghasempour-Mouziraji, M. Hosseinzadeh, M. Zarrabian, P. Cavaliere, Classification and applications of titanium and its alloys: a review. J. Alloys Compd. Commun. 3, 100019 (2024). https://doi.org/10.1016/j.jacomc.2024.10001910.1016/j.jacomc.2024.100019 ↗
2. A.T. Sidambe, Biocompatibility of advanced manufactured titanium implants—a review. Materials (Basel) 7(12), 8168–8188 (2014). https://doi.org/10.3390/ma712816810.3390/ma7128168 ↗
3. Z. Lin, K. Song, X. Yu, A review on wire and arc additive manufacturing of titanium alloy. J. Manuf. Process. 70, 24–45 (2021). https://doi.org/10.1016/j.jmapro.2021.08.01810.1016/j.jmapro.2021.08.018 ↗
4. C. Leyens, M. Peters (eds.), Titanium and Titanium Alloys: Fundamentals and Applications, 1st edn. (Wiley-VCH Verlag, Weinheim, 2006). https://doi.org/10.1002/352760211910.1002/3527602119 ↗
5. A.T. Dinsdale, SGTE data for pure elements. Calphad 15(4), 317–425 (1991). https://doi.org/10.1016/0364-5916(91)90030-n10.1016/0364-5916(91)90030-n ↗
6. Z.-G. Mei, S.-L. Shang, Y. Wang, Z.-K. Liu, Density-functional study of the thermodynamic properties and the pressure-temperature phase diagram of Ti. Phys. Rev. B: Condens. Matter Mater. Phys. 80(10), 104116 (2009). https://doi.org/10.1103/physrevb.80.10411610.1103/physrevb.80.104116 ↗
7. Y. Zheng, R. Banerjee, Y. Wang, H. Fraser, D. Banerjee, Pathways to titanium martensite. Trans. Indian Inst. Met. 75(4), 1051–1068 (2022). https://doi.org/10.1007/s12666-022-02559-910.1007/s12666-022-02559-9 ↗
8. K. Momma, F. Izumi, VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44(6), 1272–1276 (2011). https://doi.org/10.1107/S002188981103897010.1107/S0021889811038970 ↗
9. G.-H. Zhao, X.Z. Liang, X. Xu, M.B. Gamża, H. Mao, D.V. Louzguine-Luzgin, P.E.J. Rivera-Díaz-del-Castillo, Alloy design by tailoring phase stability in commercial Ti alloys. Mater. Sci. Eng., A 815(141229), 141229 (2021). https://doi.org/10.1016/j.msea.2021.14122910.1016/j.msea.2021.141229 ↗
10. P. Kwasniak, F. Sun, S. Mantri, R. Banerjee, F. Prima, Polymorphic nature of {332} <113> twinning mode in BCC alloys. Mater. Res. Lett. 10(5), 334–342 (2022). https://doi.org/10.1080/21663831.2022.204990610.1080/21663831.2022.2049906 ↗
11. H. Tobe, H.Y. Kim, T. Inamura, H. Hosoda, S. Miyazaki, Origin of {332} twinning in metastable $$\beta$$-Ti alloys. Acta Mater. 64, 345–355 (2014). https://doi.org/10.1016/j.actamat.2013.10.04810.1016/j.actamat.2013.10.048 ↗
12. M. Abdel-Hady, K. Hinoshita, M. Morinaga, General approach to phase stability and elastic properties of $$\beta$$-type Ti-alloys using electronic parameters. Scr. Mater. 55(5), 477–480 (2006). https://doi.org/10.1016/j.scriptamat.2006.04.02210.1016/j.scriptamat.2006.04.022 ↗
13. L. Ren, W. Xiao, C. Ma, R. Zheng, L. Zhou, Development of a high strength and high ductility near $$\beta$$-Ti alloy with twinning induced plasticity effect. Scr. Mater. 156, 47–50 (2018). https://doi.org/10.1016/j.scriptamat.2018.07.01210.1016/j.scriptamat.2018.07.012 ↗
14. L. Lilensten, Y. Danard, R. Poulain, R. Guillou, J.M. Joubert, L. Perrière, P. Vermaut, D. Thiaudière, F. Prima, From single phase to dual-phase TRIP-TWIP titanium alloys: design approach and properties. Materialia 12, 100700 (2020). https://doi.org/10.1016/j.mtla.2020.10070010.1016/j.mtla.2020.100700 ↗
15. M. Morinaga, N. Yukawa, T. Maya, K. Sone, H. Adachi, Theoretical design of titanium alloys (1988). https://cdn.ymaws.com/titanium.org/resource/resmgr/ZZ-WCTP1988-VOL3/1988_Vol.3-2-U-Theoretical_D.pdf
16. M. Marteleur, F. Sun, T. Gloriant, P. Vermaut, P.J. Jacques, F. Prima, On the design of new $$\beta$$-metastable titanium alloys with improved work hardening rate thanks to simultaneous TRIP and TWIP effects. Scr. Mater. 66(10), 749–752 (2012). https://doi.org/10.1016/j.scriptamat.2012.01.04910.1016/j.scriptamat.2012.01.049 ↗
17. J. Ballor, T. Li, F. Prima, C.J. Boehlert, A. Devaraj, A review of the metastable omega phase in beta titanium alloys: the phase transformation mechanisms and its effect on mechanical properties. Int. Mater. Rev. 68(1), 26–45 (2023). https://doi.org/10.1080/09506608.2022.203640110.1080/09506608.2022.2036401 ↗
18. M. Coffigniez, P.-P. De Breuck, L. Choisez, M. Marteleur, M.J. Setten, G. Petretto, G.-M. Rignanese, P.J. Jacques, Combination of ab initio descriptors and machine learning approach for the prediction of the plasticity mechanisms in $$\beta$$-metastable Ti alloys. Mater. Des. 239, 112801 (2024). https://doi.org/10.1016/j.matdes.2024.11280110.1016/j.matdes.2024.112801 ↗
19. D.T. Pierce, J.A. Jiménez, J. Bentley, D. Raabe, J.E. Wittig, The influence of stacking fault energy on the microstructural and strain-hardening evolution of Fe-Mn-Al-Si steels during tensile deformation. Acta Mater. 100, 178–190 (2015). https://doi.org/10.1016/j.actamat.2015.08.03010.1016/j.actamat.2015.08.030 ↗
20. Q.-J. Chen, S.-Y. Ma, S.-Q. Wang, The nucleation and the intrinsic microstructure evolution of martensite from 332 $$\langle$$ 113 $$\rangle$$$$\beta$$ twin boundary in $$\beta$$ titanium: first-principles calculations. Metals (Basel) 9(11), 1202 (2019). https://doi.org/10.3390/met911120210.3390/met9111202 ↗
21. W.-Y. Zhang, Q.-J. Chen, S.-Y. Ma, S.-Q. Wang, The interfacial twin boundary phases tailored by $$\beta$$-stabilizers in $$\beta$$-Ti alloys: a first-principles study. Scr. Mater. 231, 115455 (2023). https://doi.org/10.1016/j.scriptamat.2023.11545510.1016/j.scriptamat.2023.115455 ↗
22. Q.-J. Chen, S.-Y. Ma, S.-Q. Wang, The assisting and stabilizing role played by $$\omega$$ phase during the $$\{112\}\langle 111\rangle \beta $$ twinning in Ti-Mo alloys: a first-principles insight. J. Mater. Sci. Technol. 80, 163–170 (2021). https://doi.org/10.1016/j.jmst.2020.11.05610.1016/j.jmst.2020.11.056 ↗
23. P. Wang, Y. Cao, D. Zhou, M. Li, K. Jiang, H. Zhou, P. Qu, H. Wang, Molecular dynamic simulations of the martensitic transformation for the dual-phase structure and dislocation activities in Ti80 alloys. Mech. Mater. 185, 104753 (2023). https://doi.org/10.1016/j.mechmat.2023.10475310.1016/j.mechmat.2023.104753 ↗
24. R. Salloom, S.A. Mantri, R. Banerjee, S.G. Srinivasan, First principles computation of composition dependent elastic constants of omega in titanium alloys: implications on mechanical behavior. Sci. Rep. 11, 12005 (2021). https://doi.org/10.1038/s41598-021-91594-510.1038/s41598-021-91594-5 ↗
25. G. Chen, D. Li, Y. Zheng, L. Qi, Stability and growth kinetics of $$\{112\}$$ twin embryos in $$\beta$$-Ti alloys. Acta Mater. 263, 119520 (2024). https://doi.org/10.1016/j.actamat.2023.11952010.1016/j.actamat.2023.119520 ↗
26. H. Wang, B. Huang, W. Hu, J. Huang, Studying plastic deformation mechanism in $$\beta$$-Ti-Nb alloys by molecular dynamic simulations. Metals (Basel) 14(3), 318 (2024). https://doi.org/10.3390/met1403031810.3390/met14030318 ↗
27. W. Chen, S. Cao, W. Kou, J. Zhang, Y. Wang, Y. Zha, Y. Pan, Q. Hu, Q. Sun, J. Sun, Origin of the ductile-to-brittle transition of metastable $$\beta$$-titanium alloys: self-hardening of $$\omega$$-precipitates. Acta Mater. 170, 187–204 (2019). https://doi.org/10.1016/j.actamat.2019.03.03410.1016/j.actamat.2019.03.034 ↗
28. L.-F. Huang, B. Grabowski, J. Zhang, M.-J. Lai, C.C. Tasan, S. Sandlöbes, D. Raabe, J. Neugebauer, From electronic structure to phase diagrams: a bottom-up approach to understand the stability of titanium-transition metal alloys. Acta Mater. 113, 311–319 (2016). https://doi.org/10.1016/j.actamat.2016.04.05910.1016/j.actamat.2016.04.059 ↗
29. D. Raabe, B. Sander, M. Friák, D. Ma, J. Neugebauer, Theory-guided bottom-up design of $$\beta$$-titanium alloys as biomaterials based on first principles calculations: theory and experiments. Acta Mater. 55(13), 4475–4487 (2007). https://doi.org/10.1016/j.actamat.2007.04.02410.1016/j.actamat.2007.04.024 ↗
30. P. Barriobero-Vila, G. Requena, S. Schwarz, F. Warchomicka, T. Buslaps, Influence of phase transformation kinetics on the formation of $$\alpha$$ in a $$\beta$$-quenched Ti-5Al-5Mo-5V-3Cr-1Zr alloy. Acta Mater. 95, 90–101 (2015). https://doi.org/10.1016/j.actamat.2015.05.00810.1016/j.actamat.2015.05.008 ↗
31. J. Gao, Y. Huang, D. Guan, A.J. Knowles, L. Ma, D. Dye, W.M. Rainforth, Deformation mechanisms in a metastable beta titanium twinning induced plasticity alloy with high yield strength and high strain hardening rate. Acta Mater. 152, 301–314 (2018). https://doi.org/10.1016/j.actamat.2018.04.03510.1016/j.actamat.2018.04.035 ↗
32. N. Abdoshahi, M. Dehghani, A.V. Ruban, M. Friák, M. Šob, J. Spitaler, D. Holec, On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys. Acta Mater. 240, 118268 (2022). https://doi.org/10.1016/j.actamat.2022.11826810.1016/j.actamat.2022.118268 ↗
33. A.H. Larsen, J.J. Mortensen, J. Blomqvist, I.E. Castelli, R. Christensen, M. Dułak, J. Friis, M.N. Groves, B. Hammer, C. Hargus, E.D. Hermes, P.C. Jennings, P.B. Jensen, J. Kermode, J.R. Kitchin, E.L. Kolsbjerg, J. Kubal, K. Kaasbjerg, S. Lysgaard, J.B. Maronsson, T. Maxson, T. Olsen, L. Pastewka, A. Peterson, C. Rostgaard, J. Schiøtz, O. Schütt, M. Strange, K.S. Thygesen, T. Vegge, L. Vilhelmsen, M. Walter, Z. Zeng, K.W. Jacobsen, The atomic simulation environment—a Python library for working with atoms. J. Phys.: Condens. Matter 29(27), 273002 (2017). https://doi.org/10.1088/1361-648X/aa680e10.1088/1361-648X/aa680e ↗
34. D. Holec, t3design: collection of utilities for TRIP and TWIP in bcc (2025). https://github.com/MUL-CMS/t3design. Accessed 18 Mar 2025
35. G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B: Condens. Matter 54(16), 11169–11186 (1996). https://doi.org/10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
36. G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6(1), 15–50 (1996). https://doi.org/10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
37. G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B: Condens. Matter 59(3), 1758 (1999). https://doi.org/10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
38. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
39. S.-H. Wei, L.G. Ferreira, J. Bernard, A. Zunger, Electronic properties of random alloys: special quasirandom structures. Phys. Rev. B: Condens. Matter 42(15), 9622–9649 (1990). https://doi.org/10.1103/PhysRevB.42.962210.1103/PhysRevB.42.9622 ↗
40. D. Gehringer, M. Friák, D. Holec, Models of configurationally-complex alloys made simple. Comput. Phys. Commun. 286, 108664 (2023). https://doi.org/10.1016/j.cpc.2023.10866410.1016/j.cpc.2023.108664 ↗
41. D. Holec, J. Grillitsch, T3D paper—binary Ti-X. NOMAD datatset (2025). https://doi.org/10.17172/NOMAD/2025.04.14-210.17172/NOMAD/2025.04.14-2 ↗