The role of interstitial atoms in Ti2AlNb alloys: insights from first-principles calculations
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · MXene and MAX Phase Materials · Titanium Alloys Microstructure and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (58)
Show source-provided references
1. Ayadh W, Denand B, Halkoum A, Boulet P, Sennour M, Delfosse J, Sallot P, Esin VA (2023) Effect of prior α2 phase on precipitation kinetics of O-phase in advanced Ti2AlNb alloy. Acta Mater 252:11893010.1016/j.actamat.2023.118930 ↗
2. Hu R, Zhang K, Zou H, Gao Z, Luo X, Liu X, Wu Z (2025) Research progress on Ti2AlNb-based alloys and composites for aerospace applications. J Alloys Compd 1021:17970110.1016/j.jallcom.2025.179701 ↗
3. Jia Z, Zhang Y, Meng F, Yu Q, Sun F, Sun H, Zhao Z, Wang S, Huang L, Geng L (2025) Improving the uniform deformation ability and ductility of powder metallurgical Ti2AlNb intermetallic with single-step solution heat treatment. J Alloys Compd 1011:17837710.1016/j.jallcom.2024.178377 ↗
4. Polozov I, Sufiiarov V, Kantyukov A, Popovich A (2019) Selective laser melting of Ti2AlNb-based intermetallic alloy using elemental powders: effect of process parameters and post-treatment on microstructure, composition, and properties. Intermetallics 112:10655410.1016/j.intermet.2019.106554 ↗
5. Chen Q, Xu L, Zhang Y, Zhao L, Hao K, Ren W, Han Y (2024) Additive manufacturing Ti-22Al-25 Nb alloy with excellent high temperature tensile properties by electron beam powder bed fusion. Addit Manuf 86:104236
6. Chen Q, Xu L, Zhao L, Hao K, Han Y (2023) Effect of scanning speed on microstructure and mechanical properties of as-printed Ti–22Al–25Nb intermetallic by laser powder bed fusion. Mater Sci Eng A Mater Struct Prop Microstruct Process 885:14565210.1016/j.msea.2023.145652 ↗
7. Panov D, Naumov S, Stepanov N, Sokolovsky V, Volokitina E, Kashaev N, Ventzke V, Dinse R, Riekehr S, Povolyaeva E, Nochovnaya N, Alekseev E, Zherebtsov S, Salishchev G (2022) Effect of pre-heating and post-weld heat treatment on structure and mechanical properties of laser beam-welded Ti2AlNb-based joints. Intermetallics 143:10746610.1016/j.intermet.2022.107466 ↗
8. Zhang H, Yan N, Liang H, Liu Y (2021) Phase transformation and microstructure control of Ti2AlNb-based alloys: a review. J Mater Sci Technol 80:203–21610.1016/j.jmst.2020.11.022 ↗
9. Goyal K, Sardana N (2021) Phase stability and microstructural evolution of Ti2AlNb alloys-a review. Mater Today Proc 41:951–96810.1016/j.matpr.2020.10.925 ↗
10. Goyal K, Sardana N (2021) Mechanical properties of the Ti2AlNb intermetallic: a review. Trans Indian Inst Met 74(8):1839–185310.1007/s12666-021-02307-5 ↗
11. Germann L, Banerjee D, Guédou JY, Strudel JL (2005) Effect of composition on the mechanical properties of newly developed Ti2AlNb-based titanium aluminide. Intermetallics 13(9):920–92410.1016/j.intermet.2004.12.003 ↗
12. Goyal K, Sardana N (2023) Effect of doping IVB, VB and VIB elements on structure, stability, elastic and electronic properties of the O and B2 of Ti2AlNb intermetallic: a first principles study. J Phys Chem Solids 179:11136210.1016/j.jpcs.2023.111362 ↗
13. Wei W, Wu W, Fan S, Duan X (2021) In-situ laser additive manufacturing of Ti6Al4V matrix composites by gas–liquid reaction in dilute nitrogen gas atmospheres. Mater Des 202:10957810.1016/j.matdes.2021.109578 ↗
14. Chen Q, Xu L, Zhao L, Hao K, Han Y (2024) The effect of nitrogen on the tensile strength of Ti–22Al–25Nb alloy using laser beam powder bed fusion. Mater Sci Eng A Mater Struct Prop Microstruct Process 909:14681510.1016/j.msea.2024.146815 ↗
15. Li M, Xiao S, Chen Y, Xu L, Tian J (2018) The effect of boron addition on the deformation behavior and microstructure of β-solidify TiAl alloys. Mater Charact 145:312–32210.1016/j.matchar.2018.08.050 ↗
16. Li K, Fang H, Yang X, Zhou L, Ding X, Chen R (2025) Superior strength-plasticity integrated TiAl based alloys relying on the dynamic precipitation phase and crystal orientation evolution. Acta Mater 296:12125310.1016/j.actamat.2025.121253 ↗
17. Wang H, Chao Q, Cui XY, Chen ZB, Breen AJ, Cabral M, Haghdadi N, Huang QW, Niu RM, Chen HS, Lim B, Primig S, Brandt M, Xu W, Ringer SP, Liao XZ (2022) Introducing C phase in additively manufactured Ti-6Al-4V: a new oxygen-stabilized face-centred cubic solid solution with improved mechanical properties. Mater Today 61:11–2110.1016/j.mattod.2022.10.026 ↗
18. Li Y, Dai J, Song Y, Yang R (2017) Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations. Comput Mater Sci 139:412–41810.1016/j.commatsci.2017.08.020 ↗
19. Li Y, Dai J, Song Y (2020) First-principles investigation on stability and oxygen adsorption behavior of a O/B2 interface in Ti2AlNb alloys. J Alloy Compd 818:15292610.1016/j.jallcom.2019.152926 ↗
20. Li Y, Shi B, Dai JH, Song Y (2024) Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface. Surf Sci 743:12246410.1016/j.susc.2024.122464 ↗
21. Xue H, Liang Y, Shang S-L, Liu Z-K, Lin J (2022) Atomic-scale unveiling of strengthening in interstitial solid soluted Nb-rich TiAl alloys. J Alloy Compd 917:16548410.1016/j.jallcom.2022.165484 ↗
22. Huang X-M, Zhao Y, Yan H-L, Tang S, Yang Y, Jia N, Yang B, Li Z, Zhang Y, Esling C, Zhao X, Zuo L (2023) A first-principle assisted framework for designing high elastocaloric Ni–Mn-based magnetic shape memory alloy. J Mater Sci Technol 134:151–16210.1016/j.jmst.2022.06.041 ↗
23. Zhang Z, Xu L, Zhao L, Han Y, Xiao B, Hao K (2025) Atomic-scale insights into the enhancement of mechanical properties of Ti2AlNb-based alloys via first-principles doping. Mater Today Commun 48:11363910.1016/j.mtcomm.2025.113639 ↗
24. Heidari Pebdani Z, Janisch R, Pyczak F (2024) Effect of V-VIB group ternary elements on the properties of Ti2AlM-type O-phases: a first-principles study. Comput Condens Matter 40:e0094510.1016/j.cocom.2024.e00945 ↗
25. Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Condens Matter 14:2717–274410.1088/0953-8984/14/11/301 ↗
26. Perdew JP, Burke K, Ernzerhof M (1997) Generalized gradient approximation made simple. Phys Rev Lett 78(7):1396–139610.1103/PhysRevLett.78.1396 ↗
27. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integration Monkhorst and Pack. Phys Rev B 13(12):5188–519210.1103/PhysRevB.13.5188 ↗
28. Domain C, Becquart CS, Foct J (2004) Ab initiostudy of foreign interstitial atom (C, N) interactions with intrinsic point defects in α-Fe. Phys Rev B. https://doi.org/10.1103/PhysRevB.69.14411210.1103/PhysRevB.69.144112 ↗
29. Ahlawat S, Srinivasu K, Biswas A, Choudhury N (2019) First-principle investigation of electronic structures and interactions of foreign interstitial atoms (C, N, B, O) and intrinsic point defects in body- and face-centered cubic iron lattice: a comparative analysis. Comput Mater Sci 170:10916710.1016/j.commatsci.2019.109167 ↗
30. Nye F (1964) Physical properties of crystal. Clarendon Press, Oxford
31. Clarke DR (2003) Materials selection guidelines for low thermal conductivity thermal barrier coatings. Surf Coat Technol 163–164:67–7410.1016/S0257-8972(02)00593-5 ↗
32. Vigt W (1928) Lehrbuch der Kristallphysik. B.G Teubner, Leipzig
33. Reuss A (1929) Calculation of the flow limits of mixed crystals on the basis of the plasticity of monocrystals. Z Angew Math Mech 9:49–5810.1002/zamm.19290090104 ↗
34. Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc Sect A 65:34910.1088/0370-1298/65/5/307 ↗
35. Tian Y, Xu B, Zhao Z (2012) Microscopic theory of hardness and design of novel superhard crystals. Int J Refract Met Hard Mater 33:93–10610.1016/j.ijrmhm.2012.02.021 ↗
36. Pugh SF (2009) XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 45(367):823–84310.1080/14786440808520496 ↗
37. Ranganathan SI, Ostoja-Starzewski M (2008) Universal elastic anisotropy index. Phys Rev Lett 101(5):05550410.1103/PhysRevLett.101.055504 ↗
38. Anderson OL (1963) A simplified method for calculating the Debye temperature from elastic constants. J Phys Chem Solids 24:909–91710.1016/0022-3697(63)90067-2 ↗
39. Schreiber E, Anderson OL, Soga N, Robinson J (1975) Elastic constants and their measurement. J Appl Mech 42:747–74810.1115/1.3423687 ↗
40. Pei X, Yuan M, Wang H, Liang G, Miao Y, Li M, Zhou X, Shen X (2023) Revealing the interface properties of the Ti2AlC/TiAl composite from a first principles investigation. Appl Surf Sci 617:15649110.1016/j.apsusc.2023.156491 ↗
41. Pei X, Yuan M, Zhou P, Zhu J, Yang W, Zhou X, Zhao Y, Shen X (2023) Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: insights from a first-principles study. J Mater Res Technol 27:3424–343510.1016/j.jmrt.2023.10.122 ↗
42. Pei X, Yuan M, Zhou P, Zhu J, Yang W, Wang Y, Zhou X, Shen X (2024) Insight into the strengthening mechanism of Ti2AlC(0001)/TiAl(111) interface doped with alloying elements by using first principle calculation. Mater Today Commun 40:10934510.1016/j.mtcomm.2024.109345 ↗
43. SERC. X-ray Powder Diffraction (XRD). Nanotechnology in STEM, Michigan State University. Available at: https://serc.carleton.edu/msu_nanotech/methods/XRD.html.
44. Okamoto H (2012) N-Ti (Nitrogen-Titanium). J Phase Equilib Diffus 34(2):151–15210.1007/s11669-012-0153-6 ↗
45. Sahoo S, Licata O, Mazumder B, Roy S (2022) Novel insights on the near atomic scale spatial distributions of substitutional alloying and interstitial impurity elements in Ti-6Al-4V alloy. J Alloys Compd 907:16451110.1016/j.jallcom.2022.164511 ↗
46. Montanari R, Costanza G, Tata ME, Testani C (2008) Lattice expansion of Ti–6Al–4V by nitrogen and oxygen absorption. Mater Charact 59(3):334–33710.1016/j.matchar.2006.12.014 ↗
47. Issariyapat A, Visuttipitukul P, Umeda J, Kondoh K (2020) Refined grain formation behavior and strengthening mechanism of α-titanium with nitrogen fabricated by selective laser melting. Addit Manuf 36:101537
48. Matsushita T, Belov I, Siafakas D, Jarfors AEW, Watanabe M (2021) Interfacial phenomena between molten iron and molten slag–effect of nitrogen on the Marangoni convection. J Mater Sci 56(13):7811–782210.1007/s10853-020-05730-z ↗
49. Pauzon C, Hryha E, Forêt P, Nyborg L (2019) Effect of argon and nitrogen atmospheres on the properties of stainless steel 316 L parts produced by laser-powder bed fusion. Mater Des 179:10787310.1016/j.matdes.2019.107873 ↗
50. Jamieson CD, Nassar AR (2022) Additive manufacturing of in-situ gas-alloyed functionally-graded titanium. J Mater Process Technol 307:11769210.1016/j.jmatprotec.2022.117692 ↗
51. Scheu C, Stergar E, Schober M, Cha L, Clemens H, Bartels A, Schimansky FP, Cerezo A (2009) High carbon solubility in a γ-TiAl-based Ti–45Al–5Nb–0.5C alloy and its effect on hardening. Acta Mater 57(5):1504–151110.1016/j.actamat.2008.11.037 ↗
52. Labusch R (2006) A statistical theory of solid solution hardening. physica status solidi (b) 41(2):659–66910.1002/pssb.19700410221 ↗
53. Firstov SA, Rogul’ TG, Krapivka NA, Ponomarev SS, Tkach VN, Kovylyaev VV, Gorban’ VF, Karpets MV (2014) Solid-solution hardening of a high-Entropy AlTiVCrNbMo alloy. Russ Metall (Met) 2014(4):285–29210.1134/S0036029514040028 ↗
54. Lugovy M, Slyunyayev V, Brodnikovskyy M (2021) Solid solution strengthening in multicomponent fcc and bcc alloys: analytical approach. Progress in Natural Science: Materials International 31(1):95–10410.1016/j.pnsc.2020.11.006 ↗
55. Hall EO (1951) The deformation and ageing of mild steel: III discussion of results. Proc Phys Soc London, Sect B 64(9):74710.1088/0370-1301/64/9/303 ↗
56. Petch NJ (1953) The cleavage strength of polycrystals. J Iron Steel Inst 174:25–28
57. Wang WL, Wang XL, Mei W, Sun J (2016) Role of grain size in tensile behavior in twinning-induced plasticity β Ti-20V-2Nb-2Zr alloy. Mater Charact 120:263–26710.1016/j.matchar.2016.09.016 ↗
58. Yao K, Min X (2021) Static and Dynamic Hall‒Petch Relations in {332}<113> TWIP Ti–15Mo Alloy. Mater Sci Eng A 827:14204410.1016/j.msea.2021.142044 ↗