Please wait a minute...
Acta Metall Sin  2019, Vol. 55 Issue (2): 291-298    DOI: 10.11900/0412.1961.2018.00182
Orginal Article Current Issue | Archive | Adv Search |
Molecular Dynamics Simulation of the Structure and Deformation Behavior of γ/α2 Interface in TiAl Alloys
Aidong TU1,2, Chunyu TENG3, Hao WANG1(), Dongsheng XU1, Yun FU3, Zhanyong REN3, Rui YANG1
1 Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China
3 Laboratory of Fundamental Research, AVIC China Aero-Polytechnology Establishment, Beijing 100028, China
Cite this article: 

Aidong TU, Chunyu TENG, Hao WANG, Dongsheng XU, Yun FU, Zhanyong REN, Rui YANG. Molecular Dynamics Simulation of the Structure and Deformation Behavior of γ/α2 Interface in TiAl Alloys. Acta Metall Sin, 2019, 55(2): 291-298.

Download:  HTML  PDF(9199KB) 
Export:  BibTeX | EndNote (RIS)      
Abstract  

TiAl alloys with γ-TiAl and α2-Ti3Al dual-phase lamellar structure possess not only excellent high temperature performance but also density only about half of traditional superalloys. Such lamellar structure largely determines the mechanical properties of TiAl alloys. However, there is still a lack of understanding on the atomic structure of lamella, as well as their influence on the mechanical behaviors. For this reason, molecular dynamics with an embedded-atom potential is employed to investigate the energies of both the coherent and semi-coherent γ/α2 interfaces. The interface coherency is found to depend on the thickness ratio of γ lamellae to α2 lamellae, and there exists a critical lamella thickness, below/above which the interface is coherent/semi-coherent. Tensile loading perpendicular to the lamella interface indicates that the yield strength of coherent interface is higher than that of semi-coherent interface and the crack nucleation behavior varies with the thickness ratio of γ lamellae to α2 lamellae. The plastic deformation occurs first in the γ region, forming Shockley partial dislocations and then crosses the γ/α2 interface via slip transfer, activating stacking faults on the pyramidal plane in the α2 region. In this process, the γ/α2 interface provides nucleation sites for subsequent dislocations and cracks.

Key words:  TiAl      interface      plastic deformation      mechanical behavior      molecular dynamics     
Received:  07 May 2018     
ZTFLH:  TG146.2  
Fund: Supported by National Key Research and Development Program of China (No.2016YFB0701304), National Natural Science Foundation of China (No.51671195), Aeronautical Science Foundation of China (No.20160292002), Youth Innovation Promotion Association of Chinese Academy of Sciences (No.2015151) and Special Project on Information Technology of Chinese Academy of Sciences (No.XXH13506-304)

URL: 

https://www.ams.org.cn/EN/10.11900/0412.1961.2018.00182     OR     https://www.ams.org.cn/EN/Y2019/V55/I2/291

Fig.1  Projections of atoms close to the two coherent interfaces along [110]γ or [112?0]α2 (a1, b1), projections of the two atomic layers close to γ/α2 interface along [111]γ or [0001]α2 (a2, b2), and generalized stacking fault energy surface along the interface (c) (M—metastable, S—stable)
Fig.2  Top view of γ/α2 semi-coherent interface (a) and projection of the two atomic layers close to the γ/α2 interface along [111]γ or [0001]α2 of the boxed zone in Fig.2a (b)
Fig.3  Total energy against the lamellar thickness of γ and α2 (a) and the relationship between the total energy and the lamellar thickness of α2 (b)
Fig.4  Thompson tetrahedron and some important deformation vectors (a), emission of Shockley partial dislocations from coherent (b) and semi-coherent interfaces, respectively (c), and slip transfer across the interface from γ to α2 and pyramidal plane stacking fault activated in α2 (inset) (d)
Fig.5  Atomic configurations of coherent interface during tensile deformation when the thickness ratios of γ to α2 are 1∶1 (a1~a3) and 2∶1 (b1~b3), respectively
Fig.6  Atomic configurations of semi-coherent interface during tensile deformation when the thickness ratios of γ to α2 are 1∶1 (a1, a2) and 2∶1 (b1, b2), respectively
Fig.7  Tensile stress-strain curves of coherent (a) and semi-coherent (b) interfaces with different lamella thicknesses
[1] Yang R.Advances and challenges of TiAl base alloys[J]. Acta Metall. Sin., 2015, 51: 129(杨锐. 钛铝金属间化合物的进展与挑战[J]. 金属学报, 2015, 51: 129)
[2] Froes F H, Suryanarayana C, Eliezer D.Synthesis, properties and applications of titanium aluminides[J]. J. Mater. Sci., 1992, 27: 5113
[3] Clemens H, Kestler H.Processing and applications of intermetallic γ-TiAl-based alloys[J]. Adv. Eng. Mater., 2000, 2: 551
[4] Yamaguchi M, Inui H, Ito K.High-temperature structural intermetallics[J]. Acta Mater., 2000, 48: 307
[5] Appel F, Clemens H, Fischer F D.Modeling concepts for intermetallic titanium aluminides[J]. Prog. Mater. Sci., 2016, 81: 55
[6] Fujiwara T, Nakamura A, Hosomi M, et al.Deformation of polysynthetically twinned crystals of TiAl with a nearly stoichiometric composition[J]. Philos. Mag., 1990, 61A: 591
[7] Appel F, Beaven P A, Wagner R.Deformation processes related to interfacial boundaries in two-phase γ-titanium aluminides[J]. Acta Metall. Mater., 1993, 41: 1721
[8] Lu Y H, Zhang Y G, Qiao L J, et al.In-situ TEM study of fracture mechanisms of polysynthetically twinned (PST) crystals of TiAl alloys[J]. Mater. Sci. Eng., 2000, A289: 91
[9] Pyo S G, Kim N J.Role of interface boundaries in the deformation behavior of TiAl polysynthetically twinned crystal: In situ transmission electron microscopy deformation study[J]. J. Mater. Res., 2005, 20: 1888
[10] Ji Z W, Lu S, Hu Q M, et al.Mapping deformation mechanisms in lamellar titanium aluminide[J]. Acta Mater., 2018, 144: 835
[11] Liu R C, Wang Z, Liu D, et al.Microstructure and tensile properties of Ti-45.5Al-2Cr-2Nb-0.15B alloy processed by hot extrusion[J]. Acta Metall. Sin., 2013, 49: 641(刘仁慈, 王震, 刘冬等. Ti-45.5Al-2Cr-2Nb-0.15B合金热挤压组织与拉伸性能研究[J]. 金属学报, 2013, 49: 641)
[12] Dimiduk D M, Hazzledine P M, Parthasarathy T A, et al.The role of grain size and selected microstructural parameters in strengthening fully lamellar TiAl alloys[J]. Metall. Mater. Trans., 1998, 29A: 37
[13] Liu C T, Maziasz P J.Microstructural control and mechanical properties of dual-phase TiAl alloys[J]. Intermetallics, 1998, 6: 653
[14] Maziasz P J, Liu C T.Development of ultrafine lamellar structures in two-phase γ-TiAl alloys[J]. Metall. Mater. Trans., 1998, 29A: 105
[15] Parthasarathy T A, Mendiratta M G, Dimiduk D M.Flow behavior of PST and fully lamellar polycrystals of Ti-48Al in the microstrain regime[J]. Acta Mater., 1998, 46: 4005
[16] Maruyama K, Suzuki G, Kim H Y, et al. Saturation of yield stress and embrittlement in fine lamellar TiAl alloy [J]. Mater. Sci. Eng., 2002, A329-331: 190
[17] Maruyama K, Yamaguchi M, Suzuki G, et al.Effects of lamellar boundary structural change on lamellar size hardening in TiAl alloy[J]. Acta Mater., 2004, 52: 5185
[18] Misra A, Hirth J P, Hoagland R G.Length-scale-dependent deformation mechanisms in incoherent metallic multilayered composites[J]. Acta Mater., 2005, 53: 4817
[19] Shen T D, Schwarz R B, Feng S, et al.Effect of solute segregation on the strength of nanocrystalline alloys: Inverse Hall-Petch relation[J]. Acta Mater., 2007, 55: 5007
[20] Hazzledine P M.Coherency and loss of coherency in lamellar Ti-Al[J]. Intermetallics, 1998, 6: 673
[21] Maruyama K, Tabata A, Toriyama Y, et al.Effects of lamellar thickness on misfit dislocation introduction and mechanical properties of γ/α2 nano-lamellar TiAl alloys[J]. J. Phys. Conf. Ser., 2010, 240: 012101
[22] Chen Y L, Pope D P, Vitek V.Dislocation/twin/interface interactions during deformation of PST TiAl single crystals, an AFM study[J]. MRS Proc., 2002, 753: 456
[23] Katzarov I H, Paxton A T.Atomistic studies of interactions between the dominant lattice dislocations and γ/γ-lamellar boundaries in lamellar γ-TiAl[J]. Acta Mater., 2009, 57: 3349
[24] Kanani M, Hartmaier A, Janisch R.Interface properties in lamellar TiAl microstructures from density functional theory[J]. Intermetallics, 2014, 54: 154
[25] Chen G, Peng Y B, Zheng G, et al.Polysynthetic twinned TiAl single crystals for high-temperature applications[J]. Nat. Mater., 2016, 15: 876
[26] Appel F, Christoph U, Wagner R.An electron microscope study of deformation and crack propagation in (α2+γ) titanium aluminides[J]. Philos. Mag., 1995, 72A: 341
[27] Zope R R, Mishin Y.Interatomic potentials for atomistic simulations of the Ti-Al system[J]. Phys. Rev., 2003, 68B: 024102
[28] Nosé S.A unified formulation of the constant temperature molecular dynamics methods[J]. J. Chem. Phys., 1984, 81: 511
[29] Parrinello M, Rahman A.Polymorphic transitions in single crystals: A new molecular dynamics method[J]. J. Appl. Phys., 1981, 52: 7182
[30] Li J.AtomEye: An efficient atomistic configuration viewer[J]. Model. Simul. Mater. Sci. Eng., 2003, 11: 173
[31] Wang Q, Ding H S, Zhang H L, et al.Growth rates dependence of macro/microstructures and mechanical properties of Ti-47Al-2Nb-2Cr-0.2Er alloy directionally solidified by cold crucible[J]. Mater. Des., 2017, 125: 146
[32] Wang Q, Ding H S, Zhang H L, et al.An investigation on the compressive strength enhancing mechanism of directionally solidified Ti-47Al-2Nb-2Cr-0.2Er alloy in case of cyclic loading[J]. Mater. Sci. Eng., 2017, A692: 102
[33] Appel F, Paul J D H, Oehring M. Gamma Titanium Aluminide Alloys: Science and Technology[M]. Weinheim: Wiley-VCH, 2011: 140
[34] Appel F, Christoph U.Coherency stresses and interface-related deformation phenomena in two-phase titanium aluminides[J]. Intermetallics, 1999, 7: 1173
[35] Appel F, Wagner R.Microstructure and deformation of two-phase γ-titanium aluminides[J]. Mater. Sci. Eng., 1998, R22: 187
[36] Legros M, Minonishi Y, Caillard D.An in-situ transmission electron microscopy study of pyramidal slip in Ti3Al: I. Geometry and kinetics of glide[J]. Philos. Mag., 1997, 76A: 995
[37] Legros M, Minonishi Y, Caillard D.An in-situ transmission electron microscopy study of pyramidal slip in Ti3Al: II. Fine structure of dislocations and dislocation loops[J]. Philos. Mag., 1997, 76A: 1013
[38] Wiezorek J M K, Kulovits A, Zhang X D, et al. Slip transfer across hetero-interfaces in two-phase titanium aluminum intermetallics[J]. Metall. Mater. Trans., 2011, 42A: 605
[1] ZHANG Haifeng, YAN Haile, FANG Feng, JIA Nan. Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars[J]. 金属学报, 2023, 59(8): 1051-1064.
[2] LI Fulin, FU Rui, BAI Yunrui, MENG Lingchao, TAN Haibing, ZHONG Yan, TIAN Wei, DU Jinhui, TIAN Zhiling. Effects of Initial Grain Size and Strengthening Phase on Thermal Deformation and Recrystallization Behavior of GH4096 Superalloy[J]. 金属学报, 2023, 59(7): 855-870.
[3] WANG Furong, ZHANG Yongmei, BAI Guoning, GUO Qingwei, ZHAO Yuhong. First Principles Calculation of Al-Doped Mg/Mg2Sn Alloy Interface[J]. 金属学报, 2023, 59(6): 812-820.
[4] WAN Tao, CHENG Zhao, LU Lei. Effect of Component Proportion on Mechanical Behaviors of Laminated Nanotwinned Cu[J]. 金属学报, 2023, 59(4): 567-576.
[5] LI Qian, SUN Xuan, LUO Qun, LIU Bin, WU Chengzhang, PAN Fusheng. Regulation of Hydrogen Storage Phase and Its Interface in Magnesium-Based Materials for Hydrogen Storage Performance[J]. 金属学报, 2023, 59(3): 349-370.
[6] WANG Kai, JIN Xi, JIAO Zhiming, QIAO Junwei. Mechanical Behaviors and Deformation Constitutive Equations of CrFeNi Medium-Entropy Alloys Under Tensile Conditions from 77 K to 1073 K[J]. 金属学报, 2023, 59(2): 277-288.
[7] WANG Hu, ZHAO Lin, PENG Yun, CAI Xiaotao, TIAN Zhiling. Microstructure and Mechanical Properties of TiB2 Reinforced TiAl-Based Alloy Coatings Prepared by Laser Melting Deposition[J]. 金属学报, 2023, 59(2): 226-236.
[8] XIA Dahai, JI Yuanyuan, MAO Yingchang, DENG Chengman, ZHU Yu, HU Wenbin. Localized Corrosion Mechanism of 2024 Aluminum Alloy in a Simulated Dynamic Seawater/Air Interface[J]. 金属学报, 2023, 59(2): 297-308.
[9] ZHOU Xiaobin, ZHAO Zhanshan, WANG Wanxing, XU Jianguo, YUE Qiang. Physical and Mathematical Simulation on the Bubble Entrainment Behavior at Slag-Metal Interface[J]. 金属学报, 2023, 59(11): 1523-1532.
[10] LI Xiaobing, QIAN Kun, SHU Lei, ZHANG Mengshu, ZHANG Jinhu, CHEN Bo, LIU Kui. Effect of W Content on the Phase Transformation Behavior in Ti-42Al-5Mn- xW Alloy[J]. 金属学报, 2023, 59(10): 1401-1410.
[11] SHEN Yingying, ZHANG Guoxing, JIA Qing, WANG Yumin, CUI Yuyou, YANG Rui. Interfacial Reaction and Thermal Stability of the SiCf/TiAl Composites[J]. 金属学报, 2022, 58(9): 1150-1158.
[12] CHEN Yuyong, YE Yuan, SUN Jianfei. Present Status for Rolling TiAl Alloy Sheet[J]. 金属学报, 2022, 58(8): 965-978.
[13] LIU Renci, WANG Peng, CAO Ruxin, NI Mingjie, LIU Dong, CUI Yuyou, YANG Rui. Influence of Thermal Exposure at 700oC on the Microstructure and Morphology in the Surface of β-Solidifying γ-TiAl Alloys[J]. 金属学报, 2022, 58(8): 1003-1012.
[14] ZHENG Shijian, YAN Zhe, KONG Xiangfei, ZHANG Ruifeng. Interface Modifications on Strength and Plasticity of Nanolayered Metallic Composites[J]. 金属学报, 2022, 58(6): 709-725.
[15] DING Zongye, HU Qiaodan, LU Wenquan, LI Jianguo. In Situ Study on the Nucleation, Growth Evolution, and Motion Behavior of Hydrogen Bubbles at the Liquid/ Solid Bimetal Interface by Using Synchrotron Radiation X-Ray Imaging Technology[J]. 金属学报, 2022, 58(4): 567-580.
No Suggested Reading articles found!