D019-Ti3Al中点缺陷浓度与相互作用的第一性原理研究

doi:10.11900/0412.1961.2016.00464

金属学报

2017, Vol. 53

Issue (6): 751-759 DOI: 10.11900/0412.1961.2016.00464

本期目录 | 过刊浏览

D0₁₉-Ti₃Al中点缺陷浓度与相互作用的第一性原理研究

陶辉锦^1,²(

),周珊¹,刘宇¹,尹健³,许昊¹

1 中南大学材料科学与工程学院长沙 410083
2 中南大学有色金属材料科学与工程教育部重点实验室长沙 410083
3 中南大学粉末冶金国家重点实验室长沙 410083

Point Defect Concentrations and Interactions in D0₁₉-Ti₃Al from First-Principles Calculations

Huijin TAO^1,²(

),Shan ZHOU¹,Yu LIU¹,Jian YIN³,Hao XU¹

1 School of Materials Science and Engineering, Central South University, Changsha 410083, China
2 Key Laboratory of Nonferrous Metal Materials Science and Engineering,Ministry of Education, Central South University, Changsha 410083, China
3 State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China

引用本文:

陶辉锦,周珊,刘宇,尹健,许昊. D0₁₉-Ti₃Al中点缺陷浓度与相互作用的第一性原理研究[J]. 金属学报, 2017, 53(6): 751-759.
Huijin TAO, Shan ZHOU, Yu LIU, Jian YIN, Hao XU. Point Defect Concentrations and Interactions in D0₁₉-Ti₃Al from First-Principles Calculations[J]. Acta Metall Sin, 2017, 53(6): 751-759.

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摘要:

采用Wagner-Schottky点缺陷热力学模型和第一性原理平面波赝势方法,计算研究了D0₁₉-Ti₃Al金属间化合物中空位和反位2种类型点缺陷的形成焓、平衡浓度及相互作用。结果表明,这些缺陷的平衡浓度均随温度升高而增大,反位缺陷浓度均高于空位缺陷,Ti原子空位的浓度高于Al原子空位。在理想化学计量比成分下,Ti原子反位与Al原子反位缺陷浓度基本相当;在略偏离计量比的富Ti成分端,Ti原子的反位缺陷浓度高于Al原子;在富Al成分端则情形相反。计算结果表明,3种点缺陷对(Al_Ti-Ti_Al、Ti_Al-Ti_Al、V_Al-Al_Ti)在基体中具有较强的聚集趋势,而其它类型的点缺陷对则有向基体扩散的趋势。

关键词 ： Ti3Al, 点缺陷, 形成焓, 第一性原理, Wagner-Schottky模型

Abstract：

The intermetallics D0₁₉-Ti₃Al has low specific density and high thermal resistance for both bulk and coating applications in engineering area. The point defects such as thermal vacancy, compostion vacancy and antisite defect have great influence on the properties of D0₁₉-Ti₃Al, but are usally neglected. According to available research data from both theory and experiment, it is commonly considered that the thermal vacancies in D0₁₉-Ti₃Al provide paths for atomic migration and diffusion, the antisite defects play an important role in the disordering of D0₁₉-Ti₃Al, and the interaction between composition vacancy and antisite defect may have important influence on atomic diffusion and dislocation movement. So it is necessary to explore the mechanism of interaction between composition vacancy and antisite defect for more accurate understanding of the atomic diffusion, dislocation movement and plastic deform in D0₁₉-Ti₃Al. In this work, the formation enthalpy, equilibrium concentration, and binding energy of composition vacancy and antisite defect in D0₁₉-Ti₃Al intermetallics were calculated by using both the Wagner-Schottky model of point defect thermodynamics and the plane wave pseudopotential method in first-principles. Results suggest that, in the whole composition range of interest, the point defect concentrations increase with the increase of temperature. In particular, the concentrations of antisite defects are higher than those of vacancies, and the vacancy concentration of Ti is higher than that of Al. At the stoichiometric composition, the concentrations of antisite defects of Ti and Al are very close. At the Ti-rich side of component, the antisite defect of Ti dominates in concentration, while at the Al-rich side, that of Al dominates in concentration. For the calculated results of 3 types of point defect pairs, Al_Ti-Ti_Al, Ti_Al-Ti_Aland V_Al-Al_Ti, they may have the strong trend to aggregate, while others may show the tend to diffuse into the matrix.

Key words： Ti3Al point defect formation enthalpy first-principle Wagner-Schottky model

收稿日期: 2016-10-20

基金资助:国家自然科学基金项目Nos.51302322和21373273,中南大学贵重仪器设备开放共享基金项目Nos;CSUZC201708和CSUZC201613,中南大学教育改革项目 Nos.2016jy03和2016CLYJG02,广东省金属强韧化技术与应用重点实验室(广东省材料与加工研究所)开放课题No.GKL201605

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https://www.ams.org.cn/CN/10.11900/0412.1961.2016.00464 或 https://www.ams.org.cn/CN/Y2017/V53/I6/751

图1 D019-Ti3Al金属间化合物空位和反位点缺陷晶胞模型示意图

图2 含有单个点缺陷的D019-Ti3Al形成焓与Al原子成分(xAl)之间的关系

表1 D019-Ti3Al金属间化合物空位和反位形成焓

图3 在不同温度下D019-Ti3Al金属间化合物的点缺陷浓度与成分之间的关系

图4 理想化学计量比D019-Ti3Al点缺陷浓度与温度的关系

图5 D019-Ti3Al金属间化合物点缺陷浓度(c)与温度(T -1)之间的关系

图6 D019-Ti3Al中第一、第二和第三近邻VAl-VTi点缺陷对的晶胞模型示意图

表2 D019-Ti3Al中空位和反位缺陷形成激活能的实验值预测

表3 D019-Ti3Al中最近邻点缺陷对的形成焓和结合能

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