| Understanding defect production in an hcp Zr crystal upon irradiation:An energy landscape perspective |
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| 作者姓名： | 田继挺 |
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| 作者单位： | Institute of Nuclear Physics and Chemistry |
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| 摘 要： | Primary radiation damage in hcp Zr,including both defect production in a single collision cascade and damage buildup through cascade overlap,is investigated using molecular dynamics(MD)simulations from a potential energy landscape(PEL)perspective.It is found that the material’s response to an energetic particle can be understood as a trajectory in the PEL comprising a fast uphill journey and a slow downhill one.High-temperature-induced damage reduction and the difference in the radiation tolerance between metals and semiconductors can be both qualitatively explained by the dynamics of the trajectory associated with the topographic features of the system’s PEL.Additionally,by comparing irradiation and heating under a nearly identical condition,we find that large atomic displacements stemming from the extreme locality of the energy deposition in irradiation events are the key factor leading to radiation damage in a solid.Finally,we discuss the advantages of the PEL perspective and suggest that a combination of the PEL and the traditional crystallographic methods may provide more insights in future work.
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| 关 键 词： | displacement cascades molecular dynamics potential energy landscape METALS |
Understanding defect production in an hcp Zr crystal upon irradiation: An energy landscape perspective |
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| Jiting Tian.Understanding defect production in an hcp Zr crystal upon irradiation:An energy landscape perspective[J].Chinese Physics B,2021(2). |
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| Authors: | Jiting Tian |
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| Affiliation: | (Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900,China) |
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| Abstract: | Primary radiation damage in hcp Zr, including both defect production in a single collision cascade and damage buildup through cascade overlap, is investigated using molecular dynamics(MD) simulations from a potential energy landscape(PEL) perspective. It is found that the material's response to an energetic particle can be understood as a trajectory in the PEL comprising a fast uphill journey and a slow downhill one. High-temperature-induced damage reduction and the difference in the radiation tolerance between metals and semiconductors can be both qualitatively explained by the dynamics of the trajectory associated with the topographic features of the system's PEL. Additionally, by comparing irradiation and heating under a nearly identical condition, we find that large atomic displacements stemming from the extreme locality of the energy deposition in irradiation events are the key factor leading to radiation damage in a solid. Finally, we discuss the advantages of the PEL perspective and suggest that a combination of the PEL and the traditional crystallographic methods may provide more insights in future work. |
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