Development of a fragment kinetic Monte Carlo method for efficient prediction of ionic diffusion in perovskite crystals
作者： Hiroya Nakata
DOI: 10.1016/J.COMMATSCI.2020.109844
关键词: Hydride 、 Kinetic Monte Carlo 、 Ionic bonding 、 Crystal system 、 Massively parallel 、 Biasing 、 Ion 、 Fragmentation (mass spectrometry) 、 Molecular physics 、 Materials science
摘要: Abstract A massively parallel kinetic Monte Carlo (kMC) approach is proposed for simulating ionic migration in a crystal system by introducing the atomic fragmentation scheme (fragment kMC). The fragment kMC method achieved reasonable efficiency with 1728 central processing unit (CPU) cores, and enables simulation of diffusion μ m-scale perovskite crystals. To demonstrate feasibility approach, was applied to predict coefficients hydride ions oxygen SrTiO ( 3 - x ) H BaTiO systems. Finally, customized -scale BaTiO3 under an bias voltage, model evaluated. respective grain sizes are sub-nanometre, we conclude that can be calculate extent materials fully atomistic models at computational cost.
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sci-hub.st 参考文章(92)
David Parfitt, Alexander Chroneos, Albert Tarancón, John A. Kilner, Oxygen ion diffusion in cation ordered/disordered GdBaCo2O5+δ Journal of Materials Chemistry. ,vol. 21, pp. 2183- 2186 ,(2011) , 10.1039/C0JM02924F
Cristina Tealdi, Piercarlo Mustarelli, M. Saiful Islam, Layered LaSrGa3O7‐Based Oxide‐Ion Conductors: Cooperative Transport Mechanisms and Flexible Structures Advanced Functional Materials. ,vol. 20, pp. 3874- 3880 ,(2010) , 10.1002/ADFM.201001137
Clive A. Randall, Namchul Kim, John-Paul Kucera, Wenwu Cao, Thomas R. Shrout, Intrinsic and Extrinsic Size Effects in Fine-Grained Morphotropic-Phase-Boundary Lead Zirconate Titanate Ceramics Journal of the American Ceramic Society. ,vol. 81, pp. 677- 688 ,(2005) , 10.1111/J.1151-2916.1998.TB02389.X
Eun Ji Yoo, Miaoqiang Lyu, Jung-Ho Yun, Chi Jung Kang, Young Jin Choi, Lianzhou Wang, Resistive Switching Behavior in Organic-Inorganic Hybrid CH3 NH3 PbI3-x Clx Perovskite for Resistive Random Access Memory Devices. Advanced Materials. ,vol. 27, pp. 6170- 6175 ,(2015) , 10.1002/ADMA.201502889
K.D. Kreuer, Proton-conducting oxides Annual Review of Materials Research. ,vol. 33, pp. 333- 359 ,(2003) , 10.1146/ANNUREV.MATSCI.33.022802.091825
Roger A. De Souza, Veronika Metlenko, Daesung Park, Thomas E. Weirich, Behavior of oxygen vacancies in single-crystal SrTiO 3 : Equilibrium distribution and diffusion kinetics Physical Review B. ,vol. 85, pp. 174109- ,(2012) , 10.1103/PHYSREVB.85.174109
Lipeng Zhang, Bin Liu, Houlong Zhuang, P.R.C. Kent, Valentino R. Cooper, P. Ganesh, Haixuan Xu, Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations Computational Materials Science. ,vol. 118, pp. 309- 315 ,(2016) , 10.1016/J.COMMATSCI.2016.02.041
Liu Yang, Altaf Karim, James T. Muckerman, Density Functional Kinetic Monte Carlo Simulation of Water–Gas Shift Reaction on Cu/ZnO Journal of Physical Chemistry C. ,vol. 117, pp. 3414- 3425 ,(2013) , 10.1021/JP3114286
Sen Lin, Jianyi Ma, Linsen Zhou, Caijin Huang, Daiqian Xie, Hua Guo, Influence of Step Defects on Methanol Decomposition: Periodic Density Functional Studies on Pd(211) and Kinetic Monte Carlo Simulations Journal of Physical Chemistry C. ,vol. 117, pp. 451- 459 ,(2013) , 10.1021/JP310600Q
Michail Stamatakis, Ying Chen, Dionisios G. Vlachos, First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces Journal of Physical Chemistry C. ,vol. 115, pp. 24750- 24762 ,(2011) , 10.1021/JP2071869