第一性原理研究反位缺陷对<strong>TiAl</strong>基合金力学行为的影响

doi:10.11900/0412.1961.2018.00349

金属学报

2019, Vol. 55

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

本期目录 | 过刊浏览

第一性原理研究反位缺陷对TiAl基合金力学行为的影响

吉宗威^1,^2,³,卢松³,于慧^1,⁴,胡青苗¹(

),Vitos Levente³,杨锐¹

1. 中国科学院金属研究所沈阳 110016
2. 中国科学院大学北京 100049
3. Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden
4. 沈阳工业大学信息科学与工程学院沈阳 110870

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

引用本文:

吉宗威,卢松,于慧,胡青苗,Vitos Levente,杨锐. 第一性原理研究反位缺陷对TiAl基合金力学行为的影响[J]. 金属学报, 2019, 55(5): 673-682.
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[J]. Acta Metall Sin, 2019, 55(5): 673-682.

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摘要:

采用第一性原理计算方法，计算了二元γ-TiAl基合金的广义层错能(GSFE)随成分的变化，获得了TiAl基合金中孪晶(TW)、普通位错(OD)、超晶格位错(SD_I和SD_II)等变形模式的形变势垒，分析了在外加应力作用下的变形模式选择，并讨论反位缺陷对二元γ-TiAl基合金塑性的影响。计算结果表明，Ti_Al反位缺陷能降低以超晶格内禀层错(SISF)为前缘分位错的TW变形模式的势垒，且扩大TW模式开动的剪切应力角度窗口，有利于改善TiAl基合金的塑性。Al_Ti反位缺陷则反之。Al_Ti反位缺陷降低了以复杂层错(CSF)为前缘分位错的OD和SD_II变形模式的滑移势垒(γ_EB)，而且扩大了它们开动的剪切应力角度窗口，可促进OD和SD_II的滑移。由于CSF的滑移势垒比SISF高，因此，相较于以SISF为前缘分位错的TW变形模式，OD及SD_II滑移对应的强度较高、塑性较差。计算结果较好地说明了Al_Ti反位缺陷对TiAl基合金塑性的改善没有Ti_Al反位缺陷明显的原因。

关键词 ：反位缺陷, TiAl基合金, 广义层错能, 塑性变形

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

收稿日期: 2018-07-27

ZTFLH:

TG146.2

基金资助:国家重点基础研究发展计划项目(2014CB644001);国家重点研发计划项目(2016YFB0701301)

作者简介: 吉宗威，男，1986年生，博士生

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https://www.ams.org.cn/CN/10.11900/0412.1961.2018.00349 或 https://www.ams.org.cn/CN/Y2019/V55/I5/673

图1 L10结构TiAl (111)面滑移/孪晶变形模式示意图

图2 TiAl、Ti(Al0.9Ti0.1)和(Ti0.9Al0.1)Al合金中以超晶格内禀层错(SISF)为前缘分位错的变形模式(TW和SDI)对应的广义层错能曲线

图3 TiAl、Ti(Al0.9Ti0.1)和(Ti0.9Al0.1)Al合金中以复杂层错(CSF)为前缘分位错的变形模式(OD和SDII)对应的广义层错能曲线

表1 标准化学计量比γ-TiAl的稳定层错能及非稳定层错能

图4 Ti(Al1-mTim)和(Ti1-mAlm)Al合金的稳定层错能随反位缺陷浓度(m)的变化

图5 Ti(Al1-mTim)及(Ti1-mAlm)Al合金的γUSISF、γUCSF、γUAPB和γUTW 随m的变化

图6 γ-TiAl合金中不同变形模式对应的滑移势垒(γEB)随m的变化曲线

图7 前缘分位错SISF和CSF的有效滑移势垒(γˉ)随外加切应力方向(θ)的变化

图8 以SISF为前缘分位错的变形模式TW和SDI的γˉ随θ的变化

图9 以CSF为前缘分位错的变形模式OD和SDII的γˉ随θ的变化

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