| Cite this article as: Zhong Jin-bao,Li Lei,Dou Yong-Hui,Qi Jing-Shuai,Jiang He-Qun. Molecular Dynamics Study on Phase Transition Mechanism of Tetragonal Zirconia Nanorods under Uniaxial Tension [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 062003 (in Chinese) |
| Molecular Dynamics Study on Phase Transition Mechanism of Tetragonal Zirconia Nanorods under Uniaxial Tension |
| Hits 257 Download times 39 Received:January 10, 2023 Revised:February 07, 2023 |
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| Key Words
molecular dynamics, nano zirconia, phase transition, light push elastic band (NEB) |
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| Abstract
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| Through molecular dynamics simulation, it is observed that the [001] oriented tetragonal zirconia nanopillars have two linear elastic deformation stress-strain relationships under tensile load. This phenomenon is the result of the phase transition from tetragonal structure to monoclinic structure. In order to further clarify the stress-strain curve, detailed studies including crystal structure analysis and atomic strain calculation were performed. The lattice orientation strongly affects the plastic deformation mechanism, that is, the [001] and [111] oriented nanopillars undergo phase transition under tensile load, while the [110] oriented nanopillars lead to brittle fracture. A significant temperature effect was observed. As the temperature increased from 300 K to 1500 K, the elastic modulus decreased linearly from 573.45GPa to 482.65GPa. In addition, the phase transition energy barrier is estimated by the light elastic band (NEB) theory, and it is observed that the phase transition energy barrier decreases with increasing temperature. This work will help to deepen the understanding of tetragonal to monoclinic phase transition and nano-scale mechanical behavior of zirconia. |
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