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

REN Junqiang; SHAO Shan; WANG Qi; LU Xuefeng; XUE Hongtao; TANG Fuling

doi:10.11900/0412.1961.2022.00005

2024 , Vol. 60 >Issue 2: 220 - 230

DOI: https://doi.org/10.11900/0412.1961.2022.00005

Research paper

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

REN Junqiang ,
SHAO Shan ,
WANG Qi ,
LU Xuefeng ,
XUE Hongtao ,
TANG Fuling

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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

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

Received date: 2022-01-04

Revised date: 2022-04-06

Online published: 2022-09-26

Supported by

National Key Research and Development Program of China(2017YFA0700701);National Natural Science Foundation of China(52061025);National Natural Science Foundation of China(51701189);National Natural Science Foundation of China(51701189);State Key Laboratory for Mechanical Behavior of Materials(20192104);Key Research Program of Education Department of Gansu Province(GSSYLXM-03)

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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

Cite this article

REN Junqiang , SHAO Shan , WANG Qi , LU Xuefeng , XUE Hongtao , TANG Fuling . 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 . DOI: 10.11900/0412.1961.2022.00005

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