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

doi:10.11900/0412.1961.2022.00005

Acta Metall Sin

2024, Vol. 60

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

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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

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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. Acta Metall Sin, 2024, 60(2): 220-230.

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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

Received: 04 January 2022

ZTFLH:

TG146.2

Fund: 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)

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

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

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https://www.ams.org.cn/EN/10.11900/0412.1961.2022.00005 OR https://www.ams.org.cn/EN/Y2024/V60/I2/220

Fig.1 Schematic diagram of calculation model (The left side grains G1-G5 correspond to the right side grains G1′-G5′, respectively)

Table 1 2NNMEAM + Qeq parameters of pure Ti and O^[15]

Table 2 2NNMEAM parameters for the Ti-O binary systems^[15]

Fig.2 Tensile stress-strain curves of polycrystalline α-Ti with O content at 300 K and 5.0 × 10⁸ s^-1 (a) and of Ti-0.3O with temperature at 5.0 × 10⁸ s^-1 (b) and strain rate at 300 K (c)

Fig.3 Work hardening caused by dislocation tangle after tensile of polycrystalline Ti-0.1O (The red atom represents the hcp structure, the green atom the fcc structure, the blue atom the bcc structure, and the white atom the grain boundary atom and the disordered atom being not able to be recognized by OVITO, which are represented by OTHER. Same as in Figs.6-9 and 12) (a, c) atomic diagrams at strains ε = 0 (a) and 0.064 (c), respectively (b) diagram with only fcc atoms and dislocation lines at ε = 0.062 (d) dislocation tangle diagram with only fcc atoms and dislocation lines at ε = 0.064

Fig.4 Total dislocation density with various O contents and strains

Fig.5 Activated dislocation types in polycrystalline α-Ti under tensile loading at different O contents

Fig.6 Atomic structure of twin{10 $1 ¯$ 1}<10 $1 ¯$ $2 ¯$ > (a) and “zonal dislocation” on twin plane (b)

Fig.7 Formation of stacking faults during tensile of polycrystalline Ti-0.1O at 300 K and ε = 0.191

Fig.8 Snapshots of transformation process of Ti_hcp→Ti_bcc→Ti_hcp of polycrystalline Ti-0.3O at 300 K (a-c) Ti_hcp→Ti_bcc (d-f) Ti_bcc→Ti_hcp (g) oxygen atom pinning grain boundary

Fig.9 Grain boundary movement of polycrystalline Ti-0.3O at 300 K (a-c), 500 K (d-f), and 700 K (g-i) with ε = 0 (a, d, g), ε = 0.086 (b, e, h), and ε = 0.166 (c, f, i) (Black dotted circles in Figs.9b, c, e, f, h, and i represent the disordered atoms caused by lattice distortion after adding interstitial O atoms, and dotted yellow circles represent the disordered atoms produced during the strain at different temperatures)

Fig.10 Atomic fraction curves of bcc (a), hcp (b), fcc (c), and OTHER (d) atoms at different strain rates

Fig.11 Number of grains in polycrystalline Ti-0.3O under tensile loading at different strain rates

Fig.12 Unstable phase transition during tenison of polycrystalline Ti-0.3O (a-c), and schematic of Ti_hcp→Ti_bccphase transition mechanism (d) (μ—a parameter describing relative slip distance)

Fig.13 Relationship between proportion of bcc atoms and strain during tension of polycrystalline Ti-0.3O at different temperatures

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