First-Principles Study on the Impact of Antisite Defects on the Mechanical Properties of TiAl-Based Alloys

doi:10.11900/0412.1961.2018.00349

Acta Metall Sin

2019, Vol. 55

Issue (5): 673-682 DOI: 10.11900/0412.1961.2018.00349

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First-Principles Study on the Impact of Antisite Defects on the Mechanical Properties of TiAl-Based Alloys

Zongwei JI^1,^2,³,Song LU³,Hui YU^1,⁴,Qingmiao HU¹(

),Levente Vitos³,Rui YANG¹

1. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
2. University of Chinese Academy of Sciences, Beijing 100049, China
3. Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden
4. School of Information Science and Engineering, Shenyang University of Technology, Shenyang 110870, China

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Zongwei JI,Song LU,Hui YU,Qingmiao HU,Levente Vitos,Rui YANG. First-Principles Study on the Impact of Antisite Defects on the Mechanical Properties of TiAl-Based Alloys. Acta Metall Sin, 2019, 55(5): 673-682.

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Abstract

Microalloying is an effective approach to improve the mechanical properties of TiAl-based alloys which have been applied as high-temperature structure materials. The antisite defects may be regarded as special alloying elements. However, the detailed information about the effect of antisite defects on mechanical behavior (full slip and twinning), which may be described theoretically by generalized stacking fault energy (GSFE), of TiAl-based alloys are scarce. In this work, the composition dependent GSFEs of off-stoichiometric γ-TiAl were calculated by using the first-principles exact muffin-tin orbitals method in combination with coherent potential approximation. With the calculated GSFE, the energy barriers for various deformation modes including twin (TW), ordinary dislocation (OD), and superlattice dislocation (SD_I and SD_II) were determined. The selection of the deformation mode under external shear stress with various directions was analyzed. The effects of the Ti_Al and Al_Ti antisite defects on the mechanical properties of γ-TiAl were then discussed. The results showed that the Ti_Al antisite defect decreases the energy barrier for the TW deformation leading by the superlattice intrinsic stacking fault (SISF) partial dislocation and increases the angle window of the applied shear stress within which TW deformation may be activated. Therefore, Ti_Al antisite defect is expected to improve the plasticity of γ-TiAl. The effect of Al_Ti antisite defect is opposite. The Al_Ti antisite defect decreases the energy barriers for the OD and SD_II deformations leading by complex stacking fault (CSF) partial dislocation and increases their operating angle window, indicating that Al_Ti facilitates the slip of OD and SD_II. Considering that the energy barrier for CSF is much higher than that for SISF, the plasticity induced by OD and SD_II should be lower than that induced by TW. Calculations in this work explain the experimental finding that Ti_Al antisite defect improves the plasticity of γ-TiAl more significantly than Al_Ti antisite defect.

Key words: antisite defect TiAl-based alloy generalized stacking fault energy plastic deformation

Received: 27 July 2018

ZTFLH:

TG146.2

Fund: National Basic Research Program of China(2014CB644001);National Key Research and Development Program of China(2016YFB0701301)

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	Zongwei JI
	Song LU
	Hui YU
	Qingmiao HU
	Levente Vitos
	Rui YANG

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https://www.ams.org.cn/EN/10.11900/0412.1961.2018.00349 OR https://www.ams.org.cn/EN/Y2019/V55/I5/673

Fig.1 Schematic for the slip/twinning systems on (111) plane of L1₀-TiAl, together with Burgers vectors for superlattice dislocation (SD, [10$\bar{1}$], [$\bar{1}$01] and $\frac{1}{2}$[11$\bar{2}$], named SD_I, SD_II and $\frac{1}{2}$[11$\bar{2}$] SD), ordinary dislocation (OD, $\frac{1}{2}$[1$\bar{1}$0]) and twinning (TW, $\frac{1}{6}$[11$\bar{2}$]) and the lowest energy full-dissociation paths. The different sizes of circles for atoms (red for Ti and blue for Al) stand for three consecutive (111) layers, marked by A, B and C. The red and blue backgrounds correspond to the superlattice intrinsic stacking fault (SISF) and complex stacking fault (CSF) leading paths, respectively. τ is the projection of external stress on the (111) plane (gray arrow). θ is the angle measured from [11$\bar{2}$] direction to τ. APB stands for the antiphase boundary

Fig.2 Generalized stacking fault energies (γ_GSFE) for the SISF partial dislocation leading deformation models (TW and SD_I) of TiAl, Ti(Al_0.9Ti_0.1) and (Ti_0.9Al_0.1)Al alloys (γ_SISF and γ_USISF, γ_CSF and γ_UCSF, γ_TW and γ_UTW, γ_APB and γ_UAPB stand for the stable and unstable stacking fault energy for SISF, CSF, TW, and APB, respectively)Color online

Fig.3 γ_GSFE for the CSF partial dislocation leading deformation models (OD and SD_II) of TiAl, Ti(Al_0.9Ti_0.1) and (Ti_0.9Al_0.1)Al alloys

Table 1 Calculated stacking fault energies of stoichiometric γ-TiAl, together with previous ab initio and experiment results

Fig.4 Calculated γ_SISF (a), γ_CSF (b), γ_APB (c) and γ_TW (d) of Ti(Al₁_-mTi_m) and (Ti_1-_mAl_m)Al against concentration of antisite defects (m) (The Ti-rich and Al-rich cases are separated with the vertical dashed line at zero)

Fig.5 Calculated γ_USISF, γ_UCSF, γ_UAPB and γ_UTW of Ti(Al₁_-mTi_m) and (Ti_1-_mAl_m)Al against m (The Ti-rich and Al-rich cases are separated with the vertical dashed line at zero)

Fig.6 Slip energy barrier (γ_EB) of various deformation modes in γ-TiAl alloys as a function of m (The Ti-rich and Al-rich cases are separated with the vertical dashed line at zero)

Fig.7 Effective slip energy barriers (

γ ˉ

) of the leading partial dislocations (SISF and CSF) as functions of the direction of the shear stress (θ ) (The critical angles for the transition from SISF to CSF are represented by the vertical lines)

Fig.8

γ ˉ

for the SISF partial dislocation leading deformation models TW and SD_I as functions of θ (The critical angles for the transitions from TW to SD_I and from SISF to CSF are represented respectively by the vertical dashed and solid lines)

Fig.9

γ ˉ

for the CSF partial dislocation leading deformation models OD and SD_II as functions of θ (The critical angles for the transitions from OD to SD_II and from SISF to CSF are represented respectively by the vertical dashed and solid lines)

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