Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2
文献类型：期刊论文
| 作者 | Zhao Zhong-Hua2; Qu Guang-Hao2; Yao Jia-Chi2; Min Dao-Min2; Zhai Peng-Fei1 ; Liu Jie1; Li Sheng-Tao2
|
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2021-07-05 |
| 卷号 | 70期号:13页码:8 |
| ISSN号 | 1000-3290 |
| 关键词 | ZrO2 phase transition thermal spike molecular dynamics |
| DOI | 10.7498/aps.70.20201861 |
| 通讯作者 | Li Sheng-Tao(sli@mai.xjtu.edu.cn) |
| 英文摘要 | Owing to its excellent corrosion, radiation and high temperature resistance, ZrO2 has been considered as a strong candidate material for inert fuel for the incineration of actinides. In this paper, a combination of thermal spike model and molecular dynamics is used to simulate the phase transition process of ZrO2 in the nuclear radiation environment. Based on the thermal spike model, two coupled diffusion equations are established with considering the multiple physical process of energy deposition and transmission after the implantation of swift heavy ions into target material. The space-time evolution characteristics of ZrO2 lattice temperature are obtained by solving the coupled diffusion equations numerically. Then the phase transformation of ZrO2 form monoclinic phase to tetragonal phase under the thermal spike is investigated on an atomic scale by means of molecular dynamics. It is found that a cylindrical track with a radius of 7 nm is generated in the center of ZrO2 after the implantation of swift heavy ion with an electronic energy loss of 30 keV.nm(-1). The lattice melts immediately in the center of track, accompanied with the coordination number of Zr decreasing from 7 to 4-6. Then at about 2 ps, the melting zone gradually turns cool and recrystallized. And in the center of the melting zone, voids begin to form and are surrounded by a highly disordered amorphous region. Meanwhile, tetragonal phase of ZrO2, whose coordination number of Zr is 8, is formed at the periphery of the amorphous region, which is also confirmed by the XRD calculation results. As energy transfers from track center to the surround, the tetragonal region gradually develops into the whole system, accompanied with the increase of voids size. The simulation results indicate that the irradiation of ZrO2 with swift heavy ions can lead to a transformation from the monoclinic to the tetragonal phase when the deposited electronic energy loss exceeds an effective threshold similar to 21 keV.nm(-1), greater than the experimental value (12 keV.nm(-1)), which was mainly due to the large difference between the simulated and measured incident ion fluences and the accuracy of the force field used in the molecular dynamics. |
| WOS关键词 | INERT MATRIX FUEL ; HEAVY-ION IRRADIATION ; TRACK FORMATION ; ZIRCONIA ; TRANSFORMATION ; CONDUCTIVITY |
| 资助项目 | National Natural Science Foundation of China[11690040] ; National Natural Science Foundation of China[11690041] ; State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, China[SKLIPR1709] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | CHINESE PHYSICAL SOC |
| WOS记录号 | WOS:000672791600023 |
| 资助机构 | National Natural Science Foundation of China ; State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, China |
| 源URL | [http://119.78.100.186/handle/113462/137053]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Li Sheng-Tao |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 2.Xi An Jiao Tong Univ, Sch Elect Engn, State Key Lab Elect Insulat & Power Equipment, Xian 710049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao Zhong-Hua,Qu Guang-Hao,Yao Jia-Chi,et al. Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2[J]. ACTA PHYSICA SINICA,2021,70(13):8. |
| APA | Zhao Zhong-Hua.,Qu Guang-Hao.,Yao Jia-Chi.,Min Dao-Min.,Zhai Peng-Fei.,...&Li Sheng-Tao.(2021).Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2.ACTA PHYSICA SINICA,70(13),8. |
| MLA | Zhao Zhong-Hua,et al."Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2".ACTA PHYSICA SINICA 70.13(2021):8. |
入库方式： OAI收割
来源：近代物理研究所
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