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The effects of annealing treatment on mechanical properties of nanocrystalline α-iron: an atomistic study Open Access


Other title
Annealing treatment
Grain boundary
Molecular dynamics
Type of item
Degree grantor
University of Alberta
Author or creator
Tong, Xuhang
Supervisor and department
Zhang, Hao (Chemical and Materials Engineering)
Li, Dongyang (Chemical and Materials Engineering)
Examining committee member and department
Chung, Hyun-Joong (Chemical and Materials Engineering)
Tang, Tian (Mechanical Engineering)
Li, Dongyang (Chemical and Materials Engineering)
Zhang, Hao (Chemical and Materials Engineering)
Department of Chemical and Materials Engineering
Materials Engineering
Date accepted
Graduation date
Master of Science
Degree level
Nanocrystalline metallic materials demonstrate superior mechanical, optical, and electric properties. Claims are often found in the literature that metallic materials can be nanocrystallized by severe plastic deformation (SPD). However, SPD does not generate a well-defined nanocrystalline material, which can be achieved by subsequent annealing/recovery treatment. In this study, molecular dynamics simulation is employed to investigate 1) the role of grain boundaries during deformation processes of nanocrystalline α-iron; 2) intrinsic effects of annealing treatment on mechanical properties of nanocrystalline α-iron. Investigations of the structures and deformation behaviors have demonstrated that local structure and local stress at grain boundary areas determine the overall mechanical properties of nanocrystalline. To simulate nanocrystalline α-iron generated by SPD process, we built a polycrystalline system and applied cyclic load to the system to generate abundant internal defects. The simulation demonstrates that grain boundary in the deformed NC α-iron evolve to a more equilibrium state, eliminating or minimizing the residual stress during annealing treatment. The annealing treatment increases the system’s strength by reducing dislocation emission sources, and improves materials ductility through strengthening grain boundaries’ resistance to intergranular cracks. The results indicate that the annealing treatment is an essential process for obtaining a well-defined NC structure with superior mechanical properties.
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication
X. Tong, H. Zhang and D.Y. Li, “Effects of misorientation and inclination on mechanical response of〈 1 1 0〉 tilt grain boundaries in α-Fe to external stresses”, Modelling and Simulation in Materials Science and Engineering, vol. 22, issue 6, 065016(2014).X. Tong, H. Zhang and D. Y. Li, “Effect of annealing treatment on mechanical properties of nanocrystalline α-iron: an atomistic study”, Scientific Reports, vol. 5, 8459 (2015).

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