Predictions on the Stability and Ductility of γ-TiAl Co-doped with Zr and Mo
SONG Qinggong1,2, XU Ke1, GU Weifeng1, ZHEN Dandan2, GUO Yanrui1, HU Xuelan2
1 Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300; 2 Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300
Abstract: Doped with Zr and Mo, the γ-TiAl based alloys systems were investigated by using first-principles method based on the density functional theory. The geometrical structures, total energies, average formation energies of atom, elastic properties, charge density distributions and populations were calculated and analyzed with this method. The calculation and analysis about the formation energies indicated that the doped systems possess energy stability and Zr atoms tended to substitute Ti atoms, while Mo atoms had no evident tendency. The comprehensive analysis about the axial ratios, elastic modulus ratios, charge density distributions, Mulliken populations and overlap populations predicts the ductilities of Ti11ZrAl11Mo and Ti11MoAl11Zr systems were significantly improved compared with the pure γ-TiAl system, and the effects of double doping were more pronounced than that of the single doping. The results of elastic modulus ratios and populations exhibited that Ti12Al10ZrMo system might be a kind of material with excellent ductility.
1 Yoshihara M, Kim Y W. Oxidation behavior of gamma alloys designed for high temperature applications[J].Intermetallics,2005,13(9):952. 2 Kunal K, Ramachandran R, et al. Advances in gamma titanium aluminides and their manufacturing techniques[J].Progress in Aerospace Sciences,2012,55:1. 3 Helmut C, Svea M. Design, processing, microstructure, properties and applications of advanced intermetallic TiAl alloys[J].Advanced Engineering Materials,2013,15(4):191. 4 Gerling R, Bartels A, Clemens H. Structural characterization and tensile properties of a high Nb containing gamma-TiAl sheet obtained by powder mentallurgical processing[J].Intermetallics,2004,12(3):275. 5 Luo C, Lv N, Zhu C L, et al. Effects of trace zirconium addition on high temperature mechanical properties of casting TiAl alloy[J].Foundry,2012,61(7):754(in Chinese). 骆晨,吕楠,朱春雷,等.微量Zr对铸造TiAl合金高温力学性能的影响[J].铸造,2012,61(7):754. 6 Song Q G, Yan H Y, Guo F J, et al. An investigation on the stability and thermal property of γ-TiAl doped with Zr-substitution[J].Journal of Functional Materials,2014,45(19):19149(in Chinese). 宋庆功,闫洪洋,果福娟,等.Zr替位掺杂γ-TiAl的稳定性和热学性质研究[J].功能材料,2014,45(19):19149. 7 Wang H Y, Li C Y, Li X S, et al. Influence of Mo doping on the physical properties of TiAl alloy by the first principles[J].Rare Me-tal Materials and Engineering,2015,44(11):2737(in Chinese). 王海燕,历长云,李旭升,等.Mo掺杂对TiAl合金物性影响的第一性原理研究[J].稀有金属材料与工程,2015,44(11):2737. 8 Dang H L, Wang C Y, Yu T. First-principles investigation on alloying effect of Nb and Mo in γ-TiAl[J].Acta Physica Sinica,2007,56(5):2838(in Chinese). 党宏丽,王崇愚,于涛.γ-TiAl中Nb和Mo合金化效应的第一性原理研究[J].物理学报,2007,56(5):2838. 9 Qiu C Z, Liu Y, Huang L, et al. Effect of Fe and Mo additions on microstructure and mechanical properties of TiAl intermetallics[J].Transactions of Nonferrous Metals Society of China,2012,22(3):521. 10 Huang Y Y, Wu W M, Deng W, et al. Behavior of Zr and Nb in TiAl alloy investigated by positron annihilation technique[J].The Chinese Journal of Nonferrous Metals,2000,10(6):796(in Chinese). 黄宇阳,吴伟明,邓文,等.用正电子湮没技术研究Zr和Nb在TiAl合金中的行为[J].中国有色金属学报,2000,10(6):796. 11 Wang Y J, Gu Y P, Gao E Z, et al. Influence of element Mo on microstructure of TiAl based alloy with high Nb content[J].Journal of Shenyang Aerospace University,2016,33(3):47(in Chinese). 王艳晶,谷艳鹏,高恩志,等.Mo对高Nb-TiAl基合金微观组织的影响[J].沈阳航空航天大学学报,2016,33(3):47. 12 Li L, Li X Q, Li Z F, et al. Characterization of Ti-Zr-Cu-Ni-Co-Mo filler and brazed γ-TiAl joint[J].Rare Metal Materials and Engineering,2017,46(8):2214(in Chinese). 李力,李小强,李志锋,等.Ti-Zr-Cu-Ni-Co-Mo钎料的特性及其钎焊γ-TiAl接头的研究[J].稀有金属材料与工程,2017,46(8):2214. 13 Song Q G, Jiang E Y. Study on the structural and energetic properties of two-dimensional ground state of Ag+ion-vacancy in fast ionic conductor Agx TiS2[J].Acta Physica Sinica,2008,57(3):1823(in Chinese). 宋庆功,姜恩永.快离子导体AgxTiS2中Ag+离子-空位的二维基态结构与能量性质研[J].物理学报,2008,57(3):1823. 14 Song Q G, Qin G S, Yang B B, et al. Impurity concentration effects on the structures, ductile and electronic properties of Zr-doped gamma-TiAl alloys[J].Acta Physica Sinica,2016,65(4):244(in Chinese). 宋庆功,秦国顺,杨宝宝,等.杂质浓度对Zr替位掺杂γ-TiAl合金的结构延性和电子性质的影响[J].物理学报,2016,65(4):244. 15 Kawabata T, Tamura T, Izumi O. Effect of Ti/Al ratio and Cr, Nb, and Hf additions on material factors and mechanical properties in TiAl[J].Metallurgical and Materials Transactions A,1993,24(1):141. 16 Xu M. A first-principles study on the phase stability and elastic properties of B2-TiAl based alloy [D].Changsha: Hunan University,2009(in Chinese). 许密.B2型TiAl基合金相稳定性和弹性性质的第一性原理计算[D].长沙:湖南大学,2009. 17 Qiu C Z. Development of the B2-containing TiAl-based intermetallics and its low-temperature superplasticity [D].Changsha: Central South University,2013(in Chinese). 邱从章.含B2相的TiAl基合金及其低温超塑性的研究[D].长沙:中南大学,2013. 18 Pugh S F. Relation between the elastic moduli and the plastic properties of polycrystalline pure metals[J].Philosophical Magazine,1954,45(367):823. 19 Fu C L. Electronic, elastic, and fracture properties of trialuminide alloys: Al3Sc and Al3Ti[J].Journal of Materials Research,1990,5(5):971. 20 Pabst W, Gregorova E. Effective elastic properties of alumina-zirconia composite ceramics-part 2: Micromechanical modeling[J].The Journal Ceramics-Silikáty,2004,48(1):14. 21 Wang J R, Zhu J, Hao Y J, et al. First-principles study of the structural, elastic and electronic properties of RhB under high pressure[J].Acta Physica Sinica,2014,63(18):185401(in Chinese). 王金荣,朱俊,郝彦军,等.高压下RhB的相变、弹性性质、电子性质及硬度的第一性原理计算[J].物理学报,2014,63(18):185401. 22 Yang Z J, Sun H L, Huang Z W, et al. Research progress of rare earth doped TiAl-based alloys[J].Materials Review A: Review Papers,2015,29(8):85(in Chinese). 杨镇骏,孙红亮,黄泽文,等.稀土掺杂TiAl基合金的研究进展[J].材料导报:综述篇,2015,29(8):85. 23 Dang H L, Wang C Y, Yu T. Light impurity effects on the electro-nic structure in TiAl[J].Journal of Physics-Condensed Matter,2006,18(39):8803. 24 Morinaga M, Saito J, Yukawa N, et al. Electronic effect on the ductility of alloyed TiAl compound[J].Acta Metallurgica et Materialia,1990,38(1):25. 25 Greenberg B A, Antonov O V, Indenbaum V N, et al. Dislocation transformations and the anomalies of deformation characteristics in TiAl-I. Models of dislocation blocking[J].Acta Metallurgica et Materialia,1991,39(2):233.