scholarly journals The Effect of Co-Doping at the A-Site on the Structure and Oxide Ion Conductivity in (Ba0.5−xSrx)La0.5InO3−δ: A Molecular Dynamics Study

Materials ◽  
2019 ◽  
Vol 12 (22) ◽  
pp. 3739
Author(s):  
Kuk-Jin Hwang ◽  
Hae-Jin Hwang ◽  
Myung-Hyun Lee ◽  
Seong-Min Jeong ◽  
Tae Shin
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Dynamics Simulation ◽  
Perovskite Oxide ◽  
Ion Conductor ◽  
Oxygen Ions ◽  
Co Doping ◽  
Oxide Ion Conductivity ◽  
Oxygen Ion Conductor ◽  
A Site

A molecular dynamics simulation was used to investigate the structural and transport properties of a (Ba0.5−xSrx)La0.5InO3−δ (x = 0, 0.1, 0.2) oxygen ion conductor. Previous studies reported that the ionic conductivity of Ba-doped LaInO3 decreases because Ba dopant forms a narrow oxygen path in the lattice, which could hinder the diffusion of oxygen ions. In this study, we reveal the mechanism to improve ionic conductivity by Ba and Sr co-doping on an La site in LaInO3 perovskite oxide. The results show that the ionic conductivity of (Ba0.5−xSrx)La0.5InO3−δ increases with an increasing number of Sr ions because oxygen diffusion paths which contain Sr ions have a larger critical radius than those containing Ba ions. The radial distribution function (RDF) calculations show that the peak heights in compositions including Sr ions were lower and broadened, meaning that the oxygen ions moved easily into other oxygen sites.

scholarly journals The Effect of Co-Doping at the A-Site on the Structure and Oxide Ion Conductivity in (Ba0.5-xSrx)La0.5InO3-δ: A Molecular Dynamics Study

2019 ◽  
Author(s):  
Kuk-Jin Hwang ◽  
Hae-Jin Hwang ◽  
Myung-Hyund Lee ◽  
Seng-Min Jeong ◽  
Tae Ho Shin
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Dynamics Simulation ◽  
Perovskite Oxide ◽  
Ion Conductor ◽  
Co Doping ◽  
Oxide Ion Conductivity ◽  
Oxygen Ion ◽  
Oxygen Ion Conductor ◽  
A Site

The molecular dynamics simulation has been used to investigate the structural and transport properties of (Ba0.5-xSrx)La0.5InO3-δ (x=0, 0.1, 0.2) oxygen-ion conductor. The previous studies reported that the ionic conductivity of Ba-doped LaInO3 decreases because Ba dopant forms narrow oxygen path in the lattice, which could hinder the diffusion of oxygen ion. In this study, we reveal the mechanism to improve the ionic conductivity by Ba and Sr co-doping on La site in LaInO3 perovskite oxide. The results show that the ionic conductivity of (Ba0.5-xSrx)La0.5InO3-δ increases with increasing numbers of Sr ions, which oxygen diffusion paths including Sr ion have larger critical radius than Ba ions. The RDF calculations showed the heights of peak in composition including Sr ions is lower and broaden, so oxygen ions moved easily into other oxygen sites.

scholarly journals Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

2018 ◽  
Vol 8 (10) ◽  
pp. 1874 ◽  
Author(s):  
Jie Wu ◽  
Jia Wang ◽  
Haiou Ni ◽  
Guimin Lu ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Shear Viscosity ◽  
Ion Pairs ◽  
Liquid Structure ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Molten Chloride ◽  
Ion Clusters ◽  
Self Diffusion

Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperature on the local structure and transport properties of the molten LiCl-NaCl-KCl system over the temperature range of 900 K to 1200 K. The liquid structure and properties have been studied across the full composition range by molecular dynamics (MD) simulation of a sufficient length to collect reliable values, such as the partial radial distribution function, angular distribution functions, coordination numbers distribution, density, self-diffusion coefficient, ionic conductivity, and shear viscosity. Densities obtained from simulations were underestimated by an average 5.7% of the experimental values. Shear viscosities and ionic conductivity were in good agreement with the experimental data. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Ion clusters were formed in liquids with increasing temperatures. The self-diffusion coefficients and ionic conductivity showed positive dependences on both LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radii of each ion and the coordination stability of cation-anion pairs, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties.

scholarly journals Molecular Dynamics Simulation of the High Lithium Ion Conductor, La0.6i0.2TiO3.

1999 ◽  
Vol 107 (1247) ◽  
pp. 615-621 ◽  
Author(s):  
Tetsuhiro KATSUMATA ◽  
Yoshiyuki INAGUMA ◽  
Mitsuru ITOH ◽  
Katsuyuki KAWAMURA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lithium Ion ◽  
Dynamics Simulation ◽  
Ion Conductor

Network-Forming Ions Diffusion in Metasilicate and Pyrophosphate MeIts: Molecular Dynamics Simulation

2008 ◽  
Vol 39-40 ◽  
pp. 49-52
Author(s):  
G.G. Boiko ◽  
G.V. Berezhnoi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Diffusion ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Necessary Condition ◽  
Oxygen Ions ◽  
Defect Complexes ◽  
Dynamics Method

The specific features of the dynamics of oxygen ions in Ме2O · SiO2 (Ме = Li, Na, K, Cs) and Na2O·ZnO·P2O5 melts at а temperature of 2000 K were investigated bу the molecular dynamics method. It is demonstrated that, as in the systems studied earlier, the formation of defect complexes is а necessary condition fог an oxygen diffusion event to bе successful. The scenarios of generating defect соmplexes аrе described, and the lifetimes of these complexes are calculated. The structure of the defect complexes is determined. It is shown that two-membered rings, free and threefold-coordinated oxygen ions сап also bе involved in the formation of defect complexes.

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