Precipitation Strengthening in Titanium Alloys from First Principles Investigation
Received date: 2022-03-07
Revised date: 2022-04-25
Online published: 2022-06-20
Supported by
National Natural Science Foundation of China(52071315);National Natural Science Foundation of China(U2106215);National Natural Science Foundation of China(52001307);National Science and Technology Major Project(J2019-VI-0012-0126);China Postdoctoral Science Foundation(2019M661149)
Titanium alloys have shown wide application potential in the areas such as aerospace and marine because of their comprehensive properties, including high specific strength, ductility, corrosion resistance, and damage tolerance. Given the rapid development of new-generation advanced military hardware toward large scale, high-speed, light-weight, and structure-complicated titanium alloys experience increasingly harsh application environments. Thus, developing novel high-strength and high-toughness titanium alloys is an important direction in the field of titanium research. To date, the compositional design of titanium alloys is performed within the framework of some empirical rules without involving strengthening and toughening mechanisms. This kind of approach can hardly achieve an accurate and efficient material design. Based on the abovementioned background, the effect of alloying on the precipitation strengthening of the α + β dual-phase titanium alloy was studied by using the first-principles exact muffin-tin orbital method in combination with a coherent potential approximation. High-strength and high-toughness titanium alloys obtain its high strength through precipitation strengthening in the β-phase matrix with α-phase precipitates. The influence of alloying on the precipitation strengthening is crucial to the understanding and prediction of alloy strength and rational alloy design. In the present work, the elastic moduli and lattice constants of a serial binary titanium alloy Ti-xM (M = Al, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Ta, W) against the composition x were calculated using the first-principles method. Based on which, the elastic moduli of the titanium alloy with a complex composition (such as Ti-Al-V and Ti55521) were evaluated using the concept of elastic Mo equivalency. Subsequently, the precipitation strengthening of binary titanium alloys and the Ti55521 alloy was evaluated by using the elastic modulus within the framework of the modulus strengthening model. Result shows that alloying elements, such as Co, Fe, W, Mo, Ni, and Mn, have the strongest precipitation strengthening effect for the same particle size and volume fraction of α precipitates, followed by Cr, Nb, and Ta, whereas V is the weakest. The strengthening effect increases with the content of alloying element. For the Ti55521 alloy prepared by using a thermal mechanical process, subsequent short-time aging weakens the precipitation strengthening effect compared with long-time aging.
CHENG Kun , CHEN Shuming , CAO Shuo , LIU Jianrong , MA Yingjie , FAN Qunbo , CHENG Xingwang , YANG Rui , HU Qingmiao . Precipitation Strengthening in Titanium Alloys from First Principles Investigation[J]. Acta Metall Sin, 2024 , 60(4) : 537 -547 . DOI: 10.11900/0412.1961.2022.00096
| 1 | Boyer R R. An overview on the use of titanium in the aerospace industry[J]. Mater. Sci. Eng., 1996, A213: 103 |
| 2 | Lütjering G, Williams J C. Titanium[M]. 2nd Ed., Berlin: Springer, 2007: 431 |
| 3 | Banerjee D, Williams J C. Perspectives on titanium science and technology[J]. Acta Mater., 2013, 61: 844 |
| 4 | Zhang B, Tian D, Song Z M, et al. Research progress in dwell fatigue service reliability of titanium alloys for pressure shell of deep-sea submersible[J]. Acta Metall. Sin., 2023, 59: 713 |
| 张 滨, 田 达, 宋竹满 等. 深潜器耐压壳用钛合金保载疲劳服役可靠性研究进展[J]. 金属学报, 2023, 59: 713 | |
| 5 | Yang R, Ma Y J, Lei J F, et al. Toughening high strength titanium alloys through fine tuning phase composition and refining microstructure[J]. Acta Metall. Sin., 2021, 57: 1455 |
| 杨 锐, 马英杰, 雷家峰 等. 高强韧钛合金组成相成分和形态的精细调控[J]. 金属学报, 2021, 57: 1455 | |
| 6 | Yan S C. Numerical simulation for the isothermal forging processes of complex structural component of Ti-1023 alloy[D]. Xi'an: Northwestern Polytechnical University, 2005 |
| 闫世成. Ti-1023合金复杂结构件等温锻造过程的数值模拟[D]. 西安: 西北工业大学, 2005 | |
| 7 | Ivasishin O M, Markovsky P E, Matviychuk Y V, et al. A comparative study of the mechanical properties of high-strength β-titanium alloys[J]. J. Alloys Compd., 2008, 457: 296 |
| 8 | Coakley J, Vorontsov V A, Jones A G, et al. Precipitation processes in the beta-titanium alloy Ti-5Al-5Mo-5V-3Cr[J]. J. Alloys Compd., 2015, 646: 946 |
| 9 | Kelly P M. Progress report on recent advances in physical metallurgy: (C) The quantitative relationship between microstructure and properties in two-phase alloys[J]. Int. Metall. Rev., 1973, 18: 31 |
| 10 | Melander A, Persson P ?. The strength of a precipitation hardened AlZnMg alloy[J]. Acta Metall., 1978, 26: 267 |
| 11 | Russell K C, Brown L M. A dispersion strengthening model based on differing elastic moduli applied to the iron-copper system[J]. Acta Metall., 1972, 20: 969 |
| 12 | Zhang S Z, Cui H, Li M M, et al. First-principles study of phase stability and elastic properties of binary Ti-xTM (TM= V, Cr, Nb, Mo) and ternary Ti-15TM-yAl alloys[J]. Mater. Des., 2016, 110: 80 |
| 13 | Benoit M, Tarrat N, Morillo J. Density functional theory investigations of titanium γ-surfaces and stacking faults[J]. Modell. Simul. Mater. Sci. Eng., 2013, 21: 015009 |
| 14 | Hutchinson C R, Gouné M, Redja?mia A. Selecting non-isothermal heat treatment schedules for precipitation hardening systems: An example of coupled process-property optimization[J]. Acta Mater., 2007, 55: 213 |
| 15 | Vitos L. Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications[M]. 2nd Ed., London: Springer, 2007: 14 |
| 16 | Hill R. The elastic behaviour of a crystalline aggregate[J]. Proc. Phys. Soc., 1952, 65A: 349 |
| 17 | Martin R M. Electronic Structure: Basic Theory and Practical Methods[M]. New York: Cambridge University Press, 2004: 119 |
| 18 | Vitos L, Abrikosov I A, Johansson B. Anisotropic lattice distortions in random alloys from first-principles theory[J]. Phys. Rev. Lett., 2001, 87: 156401 |
| 19 | Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996, 77: 3865 |
| 20 | Zhou W C, Sahara R, Tsuchiya K. First-principles study of the phase stability and elastic properties of Ti-X alloys (X = Mo, Nb, Al, Sn, Zr, Fe, Co, and O)[J]. J. Alloys Compd., 2017, 727: 579 |
| 21 | Yu H, Cao S, Youssef S S, et al. Generalized stacking fault energies and critical resolved shear stresses of random α-Ti-Al alloys from first-principles calculations[J]. J. Alloys Compd., 2021, 850: 156314 |
| 22 | Ikehata H, Nagasako N, Furuta T, et al. First-principles calculations for development of low elastic modulus Ti alloys[J]. Phys. Rev., 2004, 70B: 174113 |
| 23 | Barret C S, Massalski T B. Structure of Metals: Crystallographic Methods, Principles and Data[M]. 3rd Ed., New York: Pergamon Press, 1980: 654 |
| 24 | Lynch J F, Tanaka J. Thermodynamics of the solid solution of hydrogen in β-titanium alloys: β-TiMo and β-Ti/Re[J]. Acta Metall., 1981, 29: 537 |
| 25 | Sun K, Yuan X Z, Wu E D, et al. Neutron diffraction study of the deuterides of Ti-Mo alloy[J]. Physica, 2006, 385-386B: 141 |
| 26 | Denton A R, Ashcroft N W. Vegard's law[J]. Phys. Rev., 1991, 43A: 3161 |
| 27 | Zhao Y F, Fu Y C, Hu Q M, et al. First-principles investigations of lattice parameters, bulk moduli and phase stabilities of Ti1- x V x and Ti1- x Nb x alloys[J]. Acta Metall. Sin., 2009, 45: 1042 |
| 赵宇飞, 符跃春, 胡青苗 等. Ti1- x V x 及Ti1- x Nb x 合金晶格参数、体模量及相稳定性的第一原理研究[J]. 金属学报, 2009, 45: 1042 | |
| 28 | Fisher E S, Renken C J. Single-crystal elastic moduli and the hcp→bcc transformation in Ti, Zr, and Hf[J]. Phys. Rev., 1964, 135: A482 |
| 29 | Simmons G, Wang H. Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook[M]. 2nd Ed., Cambridge: MIT Press, 1971: 323 |
| 30 | Trinkle D R, Jones M D, Hennig R G, et al. Empirical tight-binding model for titanium phase transformations[J]. Phys. Rev., 2006, 73B: 094123 |
| 31 | Ahmed M, Li T, Casillas G, et al. The evolution of microstructure and mechanical properties of Ti-5Al-5Mo-5V-2Cr-1Fe during ageing[J]. J. Alloys Compd., 2015, 629: 260 |
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