Non-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia

Tang, Yuk Wai; Zhang, Qingyin; Chan, Kwong‐Yu

doi:10.1016/j.cplett.2003.12.097

Cited by 11 publications

(11 citation statements)

References 22 publications

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“…We examined five yttria concentrations: 2, 6, 8, 10, and 14 mol %, and four temperatures: 1000, 1250, 1500, and 1750 K. The conductivity varies from 0.02 to 0.16 S cm −1 for the considered range of parameters. The obtained conductivity range is consistent with numerous experimental results [39,1,40,41] and simulations [10,4,42]. tures between 800 and 1200 K is around 0.005 − 0.07 S cm −1 , [42] which was obtained by MD simulations based on the shell model [43].…”

Section: Oxide Ion Conductivity In Bulk Yszsupporting

confidence: 90%

“…α i is the polarizability of the i-th ion, β ij and γ ij are parameters of the model [30]. Since the TS model does not take into account charge transfer effect, the value of p P in equation (4) is determined by the positions of surrounding ions. The second contribution to p i comes from electric field E(r i ) imposed by the dipole moments p j of surrounding ions with the same cut-off radius R el c .…”

Section: Dipole Modelmentioning

confidence: 99%

“…There have been many theoretical and experimental studies to understand mechanisms of oxide ion diffusion in YSZ [1,2,3,4,5,6,7,8,9]. Kondoh et al [1] experimentally studied the effect of aging and yttria concentration on ionic conductivity of YSZ.…”

Section: Introductionmentioning

confidence: 99%

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Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia

Iskandarov

Umeno

2015

Solid State Ionics

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This paper reports results of molecular dynamics (MD) study of oxide ion diffusion in cubic ytrria-stabilized zirconia (YSZ) using our recently developed interatomic potential [A.M. Iskandarov et al.; J. Phys.: Condens. Matter 27, 015005 (2015)], which is based on the Tangney-Scandolo dipole model. We demonstrate that our potential can reproduce oxide ion conductivity in bulk YSZ with yttria concentration varying from 2 to 14 mol %. We confirm significant effect of free surfaces on oxygen diffusion by direct MD calculations at elevated temperatures and nudged elastic band analyses. It was found that oxygen vacancies tend to migrate from the (111) surface and locate in the bulk region, suppressing local oxide ion diffusion at the surface. In contrast, higher oxygen vacancy concentration and activation of oxide ion jumps along 110 direction facilitate oxygen diffusion at the (110) surface. The MD results for the (110) surface are supported by density functional theory calculations.

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Section: Oxide Ion Conductivity In Bulk Yszsupporting

confidence: 90%

Section: Dipole Modelmentioning

confidence: 99%

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Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia

Iskandarov

Umeno

2015

Solid State Ionics

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“…Such a strong electric field is commonly used in molecular simulation to reduce the impact of thermal noise and therefore to enhance the signal/noise ratio within a nanosecond timescale (7). Furthermore, it is a delicate matter to maintain the temperature in NEMD simulations, because the ohmic heat generated by ion flux under the electric field must be removed (27). To calculate the temperature in NEMD runs, the ion velocities along the direction of the electric field were subtracted.…”

Section: Model and Methodsmentioning

confidence: 99%

Electrophoresis in Protein Crystal: Nonequilibrium Molecular Dynamics Simulations

Jiang

2008

Biophysical Journal

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Electrophoresis of a mixture of NaCl and CaCl2 in a lysozyme crystal is investigated using nonequilibrium molecular dynamics (MD) simulations. Upon exposure to an electric field, the stability of lysozyme is found to decrease slightly. This finding is demonstrated by increases in the root mean-square deviations of the heavy atoms of lysozyme, in the solvent-accessible surface area of hydrophobic residues, and in the number of hydrogen bonds between lysozyme and water. The solvent-accessible surface area of hydrophilic residues changes marginally, and the number of hydrogen bonds between lysozyme molecules decreases. Water molecules tend to align preferentially parallel to the electric field, and the dipole moment along the pore axis increases linearly with increasing field strength. Two pronounced layered structures are observed for Na+ and Ca2+ in the vicinity of protein surface, but only one enriched layer is observed for Cl-. The number distributions of all ions are nearly independent of the electric field. The water coordination numbers of all ions are smaller in the crystal than in aqueous bulk solution; however, the reverse is found for the Cl- coordination numbers of cations. Both the water and the Cl- coordination numbers are insensitive to the electric field. Ion diffusivities in the crystal are approximately 2 orders of magnitude smaller than those in aqueous bulk solution. The drift velocities of ions increase proportionally to the electric field, particularly at high strengths, and depend on ionic charge and coordination with oppositely charged ions. Electrical current exhibits a linear relationship with the field strength. The zero-field electrical conductivity is estimated to be 0.56 S/m, which is very close to 0.61 S/m as predicted by the Nernst-Einstein equation.

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“…Several recent references can be cited that make use of Buckingham-type multipolar interactions. − For evaluation of intermolecular interaction energies with pseudo-atom representations of molecular electron densities, the Buckingham-type model has been employed . An atomistic simulation of the surface structure of wollastonite is also successfully implemented within the Buckingham-type approximation .…”

Section: Madelung−buckingham Model and Crystal Volume Changesmentioning

confidence: 99%

Madelung−Buckingham Model as Applied to the Prediction of Voltage, Crystal Volume Changes, and Ordering Phenomena in Spinel-Type Cathodes for Lithium Batteries

2005

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Using a Madelung-Buckingham model, we study Li(x)()Mn(2)O(4) and its fluorine-substituted analogue to compute their voltages, lattice volume changes, and ordering phenomena during charge/discharge. The interactions included are the long-range Coulombic, short-range electron-electron repulsion, and the van der Waals. The voltage of the fluorine-substituted spinel is found to be slightly less than that of the unsubstituted. However, the former undergoes a greater crystal volume change than the latter during intercalation and de-intercalation. Investigations of lithium sublattice ordering in this system indicates that during intercalation lithium starts filling exclusively into one sublattice until x = 0.5, and only from x = 0.5 the other sublattice is filled up to x = 1. The models are compared with quantum ab initio and experimental results.

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Non-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia

Cited by 11 publications

References 22 publications

Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia

Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia

Electrophoresis in Protein Crystal: Nonequilibrium Molecular Dynamics Simulations

Madelung−Buckingham Model as Applied to the Prediction of Voltage, Crystal Volume Changes, and Ordering Phenomena in Spinel-Type Cathodes for Lithium Batteries

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