基于分子动力学的3D打印TiAl纳米多晶合金变形机制及其温度相关性分析

doi:10.13251/j.issn.0254-6051.2021.11.001

金属热处理 ›› 2021, Vol. 46 ›› Issue (11): 1-8.DOI: 10.13251/j.issn.0254-6051.2021.11.001

• 材料研究 • 下一篇

基于分子动力学的3D打印TiAl纳米多晶合金变形机制及其温度相关性分析

李鹏涛¹, 罗贤¹, 陈建新²

1.西北工业大学凝固技术国家重点实验室, 陕西西安 710072;
2.西北工业大学化学与化工学院, 陕西西安 710072

收稿日期:2021-07-26 出版日期:2021-11-25 发布日期:2021-12-08
通讯作者: 陈建新,讲师,E-mail:Chenjianxin@nwpu.edu.cn
作者简介:李鹏涛(1985—),男,讲师,博士研究生,主要研究方向为3D打印钛合金及分子动力学计算,E-mail:lipengtao_1985@163.com
基金资助:
国家自然科学基金青年基金(51901184);国家自然科学基金面上项目(21975204)

Analysis of deformation mechanism and temperature dependence of 3D printed TiAl nano-polycrystalline alloys based on molecular dynamics

Li Pengtao¹, Luo Xian¹, Chen Jianxin²

1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an Shaanxi 710072, China;
2. School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an Shaanxi 710072, China

Received:2021-07-26 Online:2021-11-25 Published:2021-12-08

摘要/Abstract

摘要： 借助透射电镜观察和分子动力学计算,对3D打印Ti-6Al-4V合金的变形行为及其温度相关性进行了系统研究。结果表明,温度在TiAl纳米多晶体变形机制的竞争中起关键作用。当温度低于800 K,平均晶粒尺寸低于8.3 nm的单相TiAl纳米多晶合金首先出现位错运动,且层错保留在晶粒中并形成交错结构。同时,大尺寸晶粒(≥8.3 nm)为位错运动提供了足够的空间,很少在晶粒中形成层错。在双相TiAl+Ti₃Al纳米多晶合金中,层错的交割是低应变(ε<18.0%)TiAl晶粒的主要变形机制,并且Ti₃Al晶粒保持其初始结构。当ε≥18.0%时,Ti₃Al晶粒中的位错开始运动并形成层错交割。当温度高于800 K时,Ti和Al原子处于高能状态,主要的变形机制与具有非晶结构的滑移边界有关。非晶滑移边界及再结晶结构是双相TiAl+Ti₃Al纳米多晶合金组织变形的最重要特征。

关键词: TiAl合金, 3D打印, 形变机制, 分子动力学

Abstract: By using the results from TEM observation and molecular dynamic simulation, the deformation behaviour and its temperature dependence of the 3D printed Ti-6Al-4V alloys were investigated. The results show that, the temperature plays a key role in the competition of deformation mechanisms of the TiAl nano-polycrystalline alloys. When the temperature is lower than 800 K, the single-phase TiAl nano-polycrystalline alloy with average grain size of less than 8.3 nm has dislocation movement first, and the stacking faults remain in the grains and form a staggered structure. At the same time, large grains (≥8.3 nm) provide enough space for dislocation movement, and stacking faults are rarely formed in the grains. In the dual-phase TiAl+Ti₃Al nano-polycrystalline alloy, the delivery of stacking faults is the main deformation mechanism of low strain (ε<18.0%) TiAl grains, and the Ti₃Al grains maintain their original structure. When the strain(ε) exceeds 18.0%, the dislocations in the Ti₃Al grains begin to move and form stacking faults. When the temperature is over 800 K, Ti and Al atoms are in a high-energy state, and the main deformation mechanism is related to the slip boundary with an amorphous structure. The amorphous slip boundary and recrystallization are the most important characteristics of the microstructure deformation of the dual-phase TiAl+Ti₃Al nano-polycrystalline alloy.

Key words: TiAl alloy, 3D printing, deformation mechanism, molecular dynamics

中图分类号:

TG146.2

李鹏涛, 罗贤, 陈建新. 基于分子动力学的3D打印TiAl纳米多晶合金变形机制及其温度相关性分析[J]. 金属热处理, 2021, 46(11): 1-8.

Li Pengtao, Luo Xian, Chen Jianxin. Analysis of deformation mechanism and temperature dependence of 3D printed TiAl nano-polycrystalline alloys based on molecular dynamics[J]. Heat Treatment of Metals, 2021, 46(11): 1-8.

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基于分子动力学的3D打印TiAl纳米多晶合金变形机制及其温度相关性分析

Analysis of deformation mechanism and temperature dependence of 3D printed TiAl nano-polycrystalline alloys based on molecular dynamics

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