含氧纳米多晶 <strong><i>α</i>-Ti</strong>拉伸力学性能与变形机制的分子动力学模拟

doi:10.11900/0412.1961.2022.00005

金属学报

2024, Vol. 60

Issue (2): 220-230 DOI: 10.11900/0412.1961.2022.00005

研究论文

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含氧纳米多晶 α-Ti拉伸力学性能与变形机制的分子动力学模拟

任军强¹^,², 邵珊¹, 王启³, 卢学峰¹(

), 薛红涛¹, 汤富领¹

1 兰州理工大学省部共建有色金属先进加工与再利用国家重点实验室兰州 730050
2 西安交通大学金属材料强度国家重点实验室西安 710049
3 黄淮学院能源工程学院驻马店 463000

Molecular Dynamics Simulation of Tensile Mechanical Properties and Deformation Mechanism of Oxygen-Containing Nano-Polycrystalline α-Ti

REN Junqiang¹^,², SHAO Shan¹, WANG Qi³, LU Xuefeng¹(

), XUE Hongtao¹, TANG Fuling¹

1 State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China
2 State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China
3 School of Energy Engineering, Huanghuai University, Zhumadian 463000, China

引用本文:

任军强, 邵珊, 王启, 卢学峰, 薛红涛, 汤富领. 含氧纳米多晶 α-Ti拉伸力学性能与变形机制的分子动力学模拟[J]. 金属学报, 2024, 60(2): 220-230.
Junqiang REN, Shan SHAO, Qi WANG, Xuefeng LU, Hongtao XUE, Fuling TANG. Molecular Dynamics Simulation of Tensile Mechanical Properties and Deformation Mechanism of Oxygen-Containing Nano-Polycrystalline α-Ti[J]. Acta Metall Sin, 2024, 60(2): 220-230.

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摘要:

纳米纯Ti对间隙O原子具有强烈的敏感性，O含量可以很大程度上改变其力学性能和变形机制。采用分子动力学方法分别研究了O含量、变形温度、应变速率对纳米多晶α-Ti拉伸性能及变形机制的影响。结果表明，纳米多晶α-Ti的屈服应力随间隙O含量增加而升高。在O含量小于0.3% (原子分数)时，观察到变形孪晶{10 $1 ¯$ 0}<10 $1 ¯$ 2>，该孪晶通过孪晶面上的“带状位错”协调长大；O含量大于等于0.3%时，被激活的滑移系类型向多元化转变，柱面、基面和锥面<c + a>滑移系被激活，位错类型转变为以刃型位错为主。在含O纳米多晶α-Ti中，位错机制和晶界机制辅助塑性变形。晶界迁移率随变形温度和应变速率的增加明显增大。新晶粒形成过程伴随着不稳定的Ti_hcp→Ti_bcc→Ti_hcp相变，这种相变由晶粒的相对旋转所致，且生成新晶粒的数量随着应变速率的增大而增多。通过探索间隙O原子强化的本质，为优化纳米尺度纯Ti力学性能，拓展纯Ti应用范围提供理论依据。

关键词 ：纳米多晶α-Ti, 分子动力学, 位错, 晶界迁移

Abstract：

Titanium (Ti) has a strong sensitivity to oxygen atoms. Adding interstitial oxygen to pure Ti can greatly alter its mechanical behavior. Oxygen atoms increase strength and hardness while making Ti brittle. Therefore, controlling the oxygen content in Ti is extremely important. To better understand the influence of oxygen on the mechanical behavior of pure Ti, the plastic deformation behavior of nano-polycrystalline α-Ti with different interstitial oxygen content was studied. Molecular dynamic simulations were performed using the second nearest-neighbor modiﬁed embedded atom method and the charge equilibration (Q_eq) method to investigate the effect of O content, tensile temperature, and strain rate on the tensile mechanical properties and deformation mechanism of nano-polycrystalline α-Ti. Results indicate that the yield stress of nano-polycrystalline α-Ti increases with the increase of interstitial O content. {10 $1 ¯$ 0}<10 $1 ¯$ 2> deformation twin was observed when the O content is less than 0.3%, and twin growth was mediated by well-defined “zonal dislocations” at the twin boundary. Different activated slip systems were transformed and diversified when the O content is larger than 0.3%, that is, the prismatic, basal, and pyramidal <c + a> slip systems were simultaneously activated, and the dislocation type changed to edge dislocations. The plastic deformation of nano-polycrystalline α-Ti was mediated by dislocation and grain boundary. In addition, the mobility of the grain boundary increased significantly with the increase of tensile temperature and strain rate. The formation of new grains was accompanied by Ti_hcp→Ti_bcc→Ti_hcp phase transformation, which was due to the relative rotation of the grains. The number of new grains increased with the increase of strain rate. The current work reveals the mechanical properties and deformation mechanism of nano-polycrystalline α-Ti, which promotes the design, and development of Ti-based nano-structured alloys with superior mechanical properties.

Key words： nano-polycrystalline α-Ti molecular dynamics dislocation grain boundary migration

收稿日期: 2022-01-04

ZTFLH:

TG146.2

基金资助:国家重点研发计划项目(2017YFA0700701);国家自然科学基金项目(52061025);国家自然科学基金项目(51701189);国家自然科学基金项目(51701189);西安交通大学金属材料强度国家重点实验室开放研究项目(20192104);甘肃省教育厅“双一流”科研重点项目(GSSYLXM-03)

通讯作者: 卢学峰，lxfeng@lut.edu.cn，主要从事金属材料性能的模拟研究

Corresponding author: LU Xuefeng, professor, Tel: (0931)2976688, E-mail: lxfeng@lut.edu.cn

作者简介: 任军强，男，1979年生，副研究员，博士

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图1 计算模型示意图

表1 纯Ti、O的2NNMEAM + Qeq参数[15]

表2 二元系统Ti-O的2NNMEAM参数[15]

图2 不同条件下纳米多晶α-Ti拉伸应力-应变曲线

图3 多晶Ti-0.1O拉伸后位错缠结引起的加工硬化

图4 不同O含量多晶α-Ti总位错密度随应变变化曲线

图5 不同O含量多晶α-Ti拉伸产生的位错类型(a) Ti (b) Ti-0.1O (c) Ti-0.3O (d) Ti-0.5O (e) Ti-0.7O (f) Ti-1.0O

图6 {101¯1}<101¯2¯>孪晶原子图和“孪晶位错”

图7 300 K下多晶Ti-0.1O拉伸过程中层错的形成

图8 300 K时多晶Ti-0.3O的Tihcp→Tibcc→Tihcp转变过程

图9 不同温度下多晶Ti-0.3O拉伸过程中晶界的运动

图10 不同应变速率下多晶Ti-0.3O中各类原子含量随应变的变化

图11 不同应变速率下多晶Ti-0.3O拉伸过程中晶粒的数量

图12 多晶Ti-0.3O拉伸过程中不稳定相变的产生以及相变机理结构示意图

图13 不同温度下多晶Ti-0.3O拉伸过程bcc原子占比与应变关系

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