Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO<sub>2</sub>

Zhao Zhong-Hua; Qu Guang-Hao; Yao Jia-Chi; Min Dao-Min; Zhai Peng-Fei; Liu Jie; Li Sheng-Tao

doi:10.7498/aps.70.20201861

Abstract

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 ~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.

Keywords:

Authors and contacts

1.
State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi’an Jiaotong University, Xi’an 710049, China
2.
Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China

Corresponding author: Li Sheng-Tao, sli@mail.xjtu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11690040, 11690041), and the State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, China (Grant No. SKLIPR1709)

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References

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Cited By

图 1 单斜ZrO₂原胞结构模型

Figure 1. The crystal structure of monoclinic ZrO₂.

DownLoad: Full-Size Img PowerPoint

图 2 热峰注入靶材料示意图(S_e = 30 keV·nm^–1)

Figure 2. Diagram of thermal spike injection into target material (S_e = 30 keV·nm^–1).

DownLoad: Full-Size Img PowerPoint

图 3 晶格温度分布曲线　(a) 不同位置晶格温度随时间演化; (b) 不同时刻晶格温度的径向分布

Figure 3. Distributions of lattice temperature: (a) Evolution of lattice temperature at different radial distances; (b) radial distribution of lattice temperature at different times.

DownLoad: Full-Size Img PowerPoint

图 4 不同时刻ZrO₂原子结构变化. 所有原子沿热峰注入方向投影在(010)平面上

Figure 4. Atomic structure of ZrO₂ at different times. All the atoms are projected on (010) plane along the injection direction of thermal spike.

DownLoad: Full-Size Img PowerPoint

图 5 辐照前后以及标准ZrO₂ XRD图谱

Figure 5. XRD patterns of pristine, ion-irradiated and standard ZrO₂.

DownLoad: Full-Size Img PowerPoint

图 6 不同时刻不同配位数Zr原子空间分布. 所有原子沿离子入射方向投影在(010)平面上, 颜色不同代表配位数不同

Figure 6. Spatial distribution of Zr atoms with different coordination number at various times. All the atoms are projected on (010) plane along the injection direction of thermal spike. Different coordination numbers are distinguished by the atomic color.

DownLoad: Full-Size Img PowerPoint

图 7 配位数随电子能损值变化

Figure 7. The change of coordination number with electronic energy loss.

DownLoad: Full-Size Img PowerPoint

图 8 不同配位数Zr原子空间分布　(a) 电子能损值为20 keV·nm^–1; (b)电子能损值为21 keV·nm^–1. 所有原子沿离子入射方向投影在(010)平面上, 颜色不同代表配位数不同

Figure 8. Spatial distribution of Zr atoms with different coordination number: (a) S_e = 20 keV nm^–1; (b) S_e = 21 keV nm^–1. All the atoms are projected on (010) plane along the injection direction of thermal spike. Different coordination numbers are distinguished by the atomic color.

DownLoad: Full-Size Img PowerPoint

[1]	Lee Y W, Joung C Y, Kim S H, Lee S C 2001 Met. Mater. Int. 7 159 Google Scholar
[2]	Aoki T, Sagara H, Han C Y 2019 Ann. Nucl. Energy 126 427 Google Scholar
[3]	Guo T, Wang C, Lü J, Liang T X 2016 J. Nucl. Mater. 481 66 Google Scholar
[4]	Nandi C, Grover V, Bhandari K, Bhattacharya S, Mishra S, Banerjee J, Prakash A, Tyagi A K 2018 J. Nucl. Mater. 508 82 Google Scholar
[5]	Kelly P M, Rose L R F 2002 Prog. Mater. Sci. 47 463 Google Scholar
[6]	Gong X, Ding S R, Zhao Y M, Huo Y Z, Zhang L, LI Y M 2013 Mech. Mater. 65 110 Google Scholar
[7]	Benyagoub A, Levesque F, Couvreur F, Gibert-Mougel C, Dufour C, Paumier E 2000 Appl. Phys. Lett. 77 3197 Google Scholar
[8]	Benyagoub A 2006 Nucl. Instrum. Methods Phys. Res., Sect. B 245 225 Google Scholar
[9]	Benyagoub A 2010 Nucl. Instrum. Methods Phys. Res., Sect. B 268 2968 Google Scholar
[10]	Schuster B, Fujara F, Merk B, Neumann R, Seidl T, Trautmann C 2012 Nucl. Instrum. Methods Phys. Res., Sect. B 277 45 Google Scholar
[11]	Manzini A M, Alurralde M A, Giménez G, Luca V 2016 J. Nucl. Mater. 482 175 Google Scholar
[12]	O'Connell J H, Lee M E, Skuratov V A, Rymzhanov R A 2020 Nucl. Instrum. Methods Phys. Res., Sect. B 473 1 Google Scholar
[13]	Benyagoub A 2005 Phys. Rev. B 72 094114 Google Scholar
[14]	Lu F Y, Wang J W, Lang M, Toulemonde M, Namavar F, Trautmann C, Zhang J M, Ewing R C, Lian J 2012 Phys. Chem. Chem. Phys. 14 12295 Google Scholar
[15]	Sharma A, Varshney M, Shin H J, Kumar Y, Gautam S, Chae K H 2014 Chem. Phys. Lett. 592 85 Google Scholar
[16]	Wang J W, Lang M, Ewing R C, Becker U 2013 J. Phys. Condens. Matter 25 135001 Google Scholar
[17]	王成龙, 王庆宇, 张跃, 李忠宇, 洪兵, 苏折, 董良 2014 物理学报 63 153402 Google Scholar Wang C L, Wang Q Y, Zhang Y, Li Z Y, Hong B, Su Z, Dong L 2014 Acta Phys. Sin. 63 153402 Google Scholar
[18]	袁伟, 彭海波, 杜鑫, 律鹏, 沈扬皓, 赵彦, 陈亮, 王铁山 2017 物理学报 66 106102 Google Scholar Yuan W, Peng H B, Du X, Lv P, Shen Y H, Zhao Y, Chen L, Wang T S 2017 Acta Phys. Sin. 66 106102 Google Scholar
[19]	Toulemonde M, Trautmann C, Balanzat E, Hjort K, Weidinger A 2004 Nucl. Instrum. Methods Phys. Res., Sect. B 216 1 Google Scholar
[20]	Meftah A, Costantini J M, Khalfaoui N, Boudjadar S, Stoquert J P, Studer F, Toulemonde M 2005 Nucl. Instrum. Methods Phys. Res., Sect. B 237 563 Google Scholar
[21]	Stodel C, Toulemonde M, Fransen C, Jacquot B, Clément C, Frémont G, Michel M, Dufour C 2018 29th International Conference of the International Nuclear Target Development Society East Lansing, Michigan, United States of America, October 7–12, 2018 p05001
[22]	Toulemonde M, Dufour Ch, Meftah A, Paumier E 2000 Nucl. Instrum. Methods Phys. Res., Sect. B 166 903 Google Scholar
[23]	Coughlin J P, King E G 1950 J. Am. Chem. Soc. 72 2262 Google Scholar
[24]	Kim W K, Shim J H, Kaviany M 2016 J. Nucl. Mater. 491 126 Google Scholar
[25]	Sobolev V, Lemehov S 2006 J. Nucl. Mater. 352 300 Google Scholar
[26]	Mévrel R, Laizet J C, Azzopardi A, Leclercq B, Poulain M, Lavigne O, Demange D 2004 J. Eur. Ceram. Soc. 24 3081 Google Scholar
[27]	Ziegler J F, Ziegler M D, Biersack J P 2008 Nucl. Instrum. Methods Phys. Res., Sect. B 268 1818 Google Scholar
[28]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[29]	Buckingham R A 1938 Proc. R. Soc. London, Ser. A 168 264 Google Scholar
[30]	Houska J 2016 Comput. Mater. Sci. 111 209 Google Scholar
[31]	López P, Pelaz L, Santos I, Marqués L A, Aboy M 2012 J. Appl. Phys. 111 033519 Google Scholar
[32]	Nordlund K 1995 Comput. Mater. Sci. 3 448 Google Scholar
[33]	Coleman S P, Sichani M M, Spearot D E 2014 JOM 66 408 Google Scholar
[34]	杨辉, 冯泽华, 王贺然, 张云鹏, 陈铮, 信天缘, 宋小蓉, 吴璐, 张静 2021 物理学报 70 054601 Google Scholar Yang H, Feng Z H, Wang H R, Zhang Y P, Chen Z, Xin T Y, Song X R, Wu L, Zhang J 2021 Acta Phys. Sin. 70 054601 Google Scholar
[35]	Szenes G 1995 Phys. Rev. B 51 8026 Google Scholar

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Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO₂

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Corresponding author: Li Sheng-Tao, sli@mail.xjtu.edu.cn

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Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2

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Corresponding author: Li Sheng-Tao, sli@mail.xjtu.edu.cn

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Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO₂