Structural and transport properties of a-RbCu4Cl3I2 at room temperature by molecular dynamics simulation

doi:10.1088/1674-1056/adc18d

中国物理B ›› 2025, Vol. 34 ›› Issue (7): 76501-076501.doi: 10.1088/1674-1056/adc18d

Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation

Yueqiang Lan(兰越强)^1,2, Tushagu Abudouwufu(吐沙姑·阿不都吾甫)^1,2, Alexander Tolstoguzov^2,3,4, and Dejun Fu(付德君)^1,2,†

1 Key Laboratory of Artificial Micro and Nanostructures of the Ministry of Education and Hubei Key Laboratory of Nuclear Solid Physics, School of Physics and Technology, Wuhan University, Wuhan 430072, China;
2 Zhuhai Tsinghua University Research Institute Innovation Center, Zhuhai 519000, China;
3 Utkin Ryazan State Radio Engineering University, Gagarin Str. 59/1, 390005 Ryazan, Russian Federation;
4 Centre for Physics and Technological Research, Universidade Nova de Lisboa, Caparica 2829-516, Portugal

收稿日期:2024-11-12 修回日期:2025-02-28 接受日期:2025-03-18 出版日期:2025-06-18 发布日期:2025-07-07
通讯作者: Dejun Fu E-mail:djfu@whu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12375285 and U2430205) and the China Postdoctoral Science Foundation (Grant No. 2022M722439).

Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation

Yueqiang Lan(兰越强)^1,2, Tushagu Abudouwufu(吐沙姑·阿不都吾甫)^1,2, Alexander Tolstoguzov^2,3,4, and Dejun Fu(付德君)^1,2,†

1 Key Laboratory of Artificial Micro and Nanostructures of the Ministry of Education and Hubei Key Laboratory of Nuclear Solid Physics, School of Physics and Technology, Wuhan University, Wuhan 430072, China;
2 Zhuhai Tsinghua University Research Institute Innovation Center, Zhuhai 519000, China;
3 Utkin Ryazan State Radio Engineering University, Gagarin Str. 59/1, 390005 Ryazan, Russian Federation;
4 Centre for Physics and Technological Research, Universidade Nova de Lisboa, Caparica 2829-516, Portugal

Received:2024-11-12 Revised:2025-02-28 Accepted:2025-03-18 Online:2025-06-18 Published:2025-07-07
Contact: Dejun Fu E-mail:djfu@whu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12375285 and U2430205) and the China Postdoctoral Science Foundation (Grant No. 2022M722439).

摘要/Abstract

摘要： Considering $\alpha $-RbCu$_{4}$Cl$_{3}$I$_{2}$ is isostructural with $\alpha $-RbAg$_{4}$I$_{5}$, in this work, we built a molecular dynamics simulation system of the former superionic conductor with an empirical pairwise potential model, which was verified on the latter crystal, including long-ranging Coulomb, short-ranging Born-Mayer, charge-dipole, and dipole-quadrupole interactions. The corresponding parameters were collected from the crystal structure and several reports of interionic potentials in alkali halides. The coordination number of fixed ions was examined, and the dynamic distribution of dissociative Cu$^{+}$ was described by the radial distribution function. The diffusion behavior of the ions was evaluated with mean square displacements and velocity auto-correlation functions. The diffusion coefficient of copper ions obtained is ($47.9\pm 6.1$)$\times10^{-7}$ cm$^{2}$/s, which is approximately 37 times that of the simulation result ($1.3\pm 0.1$)$\times10^{-7}$ cm$^{2}$/s of silver in $\alpha $-RbAg$_{4}$I$_{5}$ at room temperature. In this work, the diffusion coefficient of Cu$^{+}$ was first discussed by molecule simulation, while there are few experimental reports.

关键词: diffusion coefficients, Cu$^{+}$ conductors, superionic conductor, microcanonical ensemble, empirical pair potential

Abstract: Considering $\alpha $-RbCu$_{4}$Cl$_{3}$I$_{2}$ is isostructural with $\alpha $-RbAg$_{4}$I$_{5}$, in this work, we built a molecular dynamics simulation system of the former superionic conductor with an empirical pairwise potential model, which was verified on the latter crystal, including long-ranging Coulomb, short-ranging Born-Mayer, charge-dipole, and dipole-quadrupole interactions. The corresponding parameters were collected from the crystal structure and several reports of interionic potentials in alkali halides. The coordination number of fixed ions was examined, and the dynamic distribution of dissociative Cu$^{+}$ was described by the radial distribution function. The diffusion behavior of the ions was evaluated with mean square displacements and velocity auto-correlation functions. The diffusion coefficient of copper ions obtained is ($47.9\pm 6.1$)$\times10^{-7}$ cm$^{2}$/s, which is approximately 37 times that of the simulation result ($1.3\pm 0.1$)$\times10^{-7}$ cm$^{2}$/s of silver in $\alpha $-RbAg$_{4}$I$_{5}$ at room temperature. In this work, the diffusion coefficient of Cu$^{+}$ was first discussed by molecule simulation, while there are few experimental reports.

Key words: diffusion coefficients, Cu$^{+}$ conductors, superionic conductor, microcanonical ensemble, empirical pair potential

中图分类号: (Thermal properties of crystalline solids)

65.40.-b

66.30.H- (Self-diffusion and ionic conduction in nonmetals) 66.10.Ed (Ionic conduction) 82.20.Wt (Computational modeling; simulation)

Yueqiang Lan(兰越强), Tushagu Abudouwufu(吐沙姑·阿不都吾甫), Alexander Tolstoguzov, and Dejun Fu(付德君). Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation[J]. 中国物理B, 2025, 34(7): 76501-076501.

参考文献

[1] Bedrov D, Borodin O and Hooper J B 2017 J. Phys. Chem. C 121 16098
[2] Li M, Lu J, Chen Z and Amine K 2018 Adv. Mater. 30 1800561
[3] Whittingham M S 2020 Nano Lett. 20 8435
[4] Liu X, Yang K, Zhang L, Wang W, Zhou S, Wu B, Xiong M, Yang S and Tan R 2024 Energy Mater. Adv. 5 0131
[5] Abudouwufu T, Zhang X, Zuo W, Pelenovich V, Luo J, Lan Y, Tian C, Zou C, Tolstoguzov A and Fu D 2022 Vacuum 196 110742
[6] Reznitskikh O G, Yaroslavtseva T V, Glukhov A A, Popov N A, Urusova N V, Bukun N G, Dobrovolsky Yu A and Bushkova O V 2022 Russ. J. Electrochem. 58 927
[7] Takahashi T, Kuwabara K, Miura M and Nakanishi M 1982 J. Appl. Electrochem. 12 213
[8] Geller S, Akridge J R and Wilber S A 1979 Phys. Rev. B 19 5396
[9] Takahashi T, Yamamoto O, Yamada S and Hayashi S 1979 J. Electrochem. Soc. 126 10
[10] Abudouwufu T, Zuo W, Pelenovich V, Zhang X, Zeng X, Tolstoguzov A, Zou C, Tian C and Fu D 2021 Solid State Ionics 364 115634
[11] Burbano J C, Peña Lara D and Correa H 2020 Phys. Status. Solidi. (b) 257 1900730
[12] Acharyya P, Ghosh T, Matteppanavar S, Biswas R K, Yanda P, Varanasi S R, Sanyal D, Sundaresan A, Pati S K and Biswas K 2020 J. Phys. Chem. C 124 9802
[13] Burbano J C, Correa H and Peña Lara D 2020 Molecular Simulation 46 375
[14] Vivas E I, Peña Lara D and Alvaro G M 2021 Ionics 27 781
[15] Zuo W B, Pelenovich V O, Tolstogouzov A B and Fu D J 2019 IOP Conf. Ser.: Mater. Sci. Eng. 668 012021
[16] ZuoW, Pelenovich V O, Tolstogouzov A B, Ieshkin A E, Zeng X,Wang Z, Gololobov G, Suvorov D, Liu C, Fu D and Hu D 2019 Vacuum 167 382
[17] Chen J L, Zuo W B, Ke X W, B Tolstoguzov A, Tian C X, Devi N, Jha R, N Panin G and Fu D J 2019 Chin. Phys. B 28 060705
[18] Zuo W, Pelenovich V, Tolstogouzov A, Zeng X, Wang Z, Song X, Gusev S I, Tian C and Fu D 2019 J. Alloys Compd. 790 109
[19] Burbano J C, Diosa J E and Peña Lara D 2019 Molecular Simulation 45 724
[20] Daiko Y, Segawa K, Honda S and Iwamoto Y 2018 Solid State Ionics 322 5
[21] Matsunaga S 2013 Molecular Simulation 39 119
[22] Panigrahy A K and Chen K N 2018 Journal of Electronic Packaging 140 010801
[23] Yeon H, Lin P, Choi C, Tan S H, Park Y, Lee D, Lee J, Xu F, Gao B, Wu H, Qian H, Nie Y, Kim S and Kim J 2020 Nat. Nanotechnol. 15 574
[24] Bradley J N and Greene P D 1967 Trans. Faraday Soc. 63 424
[25] Owens B B and Argue G R 1967 Science 157 308
[26] Raleigh D O 1970 J. Appl. Phys. 41 1876
[27] Ciccotti G, Jacucci G and McDonald I R 1976 Phys. Rev. A 13 426
[28] Sangster M J L and Dixon M 1976 Adv. Phys. 25 247
[29] Catlow C R A, Diller KMand NorgettMJ 1977 J. Phys. C: Solid State Phys. 10 1395
[30] Rice M J and Roth W L 1972 J. Solid State Chem. 4 294
[31] Matsunaga S and Tamaki S 2011 EPJ Web of Conferences 15 1
[32] Takeuchi T and Choi S 1978 J. Chem. Phys. 69 3672
[33] Parrinello M, Rahman A and Vashishta P 1983 Phys. Rev. Lett. 50 1073
[34] Takeuchi T 1988 Phys. Stat. Sol. (b) 147 K9
[35] Stafford A J, Silbert M, Trullas J and Giro A 1990 J. Phys.: Condens. Matter 2 6631
[36] Tasseven Ç, Trullàs J, Alcaraz O, Silbert M and Giró A 1997 J. Chem. Phys. 106 7286
[37] Matsunaga S 2003 J. Phys. Soc. Jpn. 72 1396
[38] Matsunaga S 2009 J. Phys.: Conf. Ser. 144 012011
[39] Jaswal S S and Sharma T P 1973 J. Phys. Chem. Solids 34 509
[40] Geller S 1967 Science 157 310
[41] Looser H, Mali M, Roos J and Brinkmann D 1983 Solid State Ionics 9-10 1237
[42] Ostapenko G 2001 Solid State Ionics 138 199
[43] Ostapenko G I, Cox A and Ostapenko L A 2002 J. Solid State Electrochem. 6 245
[44] Pauling L 1928 Zeitschrift für Kristallographie - Crystalline Materials 67 377

Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation

Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 7

Metrics

本文评价

推荐阅读 0

[1]	Muhammad Asif Shakoori, Misbah Khan, Haipeng Li(李海鹏), Aamir Shahzad, Maogang He(何茂刚), and Syed Ali Raza. Molecular dynamics evaluation of self-diffusion coefficients in two-dimensional dusty plasmas[J]. 中国物理B, 2025, 34(4): 45202-045202.
[2]	Xiaofan Yu(于小凡), Yangwu Tong(童洋武), and Yong Yang(杨勇). Quantum tunneling in the surface diffusion of single hydrogen atoms on Cu(001)[J]. 中国物理B, 2023, 32(8): 86801-086801.
[3]	魏利, 孟伟东, 孙丽存, 曹新飞, 普小云. Measurement and verification of concentration-dependent diffusion coefficient: Ray tracing imagery of diffusion process[J]. 中国物理B, 2020, 29(8): 84206-084206.
[4]	A Y Galashev,O R Rakhmanova,V A Kovrov,Yu P Zaikov. Diffusion in the aged aluminium film on iron[J]. 中国物理B, 2017, 26(3): 38201-038201.
[5]	巨圆圆, 张庆明, 龚自正, 姬广富. Molecular dynamics simulation of self-diffusion coefficients for liquid metals[J]. 中国物理B, 2013, 22(8): 83101-083101.
[6]	吴琼, 李树索, 马岳, 宫声凯. First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model[J]. 中国物理B, 2012, 21(10): 109102-109102.
[7]	徐伟, 万宝年, 周倩, 吴振伟, 毛剑珊, 李建刚. Study of particle behaviour at the edge in HT-7 tokamak[J]. 中国物理B, 2004, 13(9): 1510-1515.