Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

Density Functional ◽

Tight Binding ◽

Dynamics Simulation ◽

Binding Parameters ◽

Oxygen-Ion Transport in a Dual-Phase Scandia-Yttria-Stabilized Zirconia Solid Electrolyte: A Molecular Dynamics Simulation

ChemPhysChem ◽

10.1002/cphc.200900100 ◽

2009 ◽

Vol 10 (11) ◽

pp. 1887-1894 ◽

Cited By ~ 9

Author(s):

Kai-Shiun Chang ◽

Kuo-Lun Tung

Keyword(s):

Molecular Dynamics ◽

Ion Transport ◽

Solid Electrolyte ◽

Dynamics Simulation ◽

Dual Phase ◽

Stabilized Zirconia ◽

Oxygen Ion

Molecular dynamics simulation of oxygen diffusion in cubic yttria-stabilized zirconia: Effects of temperature and composition

Solid State Ionics ◽

10.1016/j.ssi.2014.08.003 ◽

2014 ◽

Vol 266 ◽

pp. 29-35 ◽

Cited By ~ 14

Author(s):

Vladimir V. Sizov ◽

Markku J. Lampinen ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Oxygen Diffusion ◽

Dynamics Simulation ◽

Stabilized Zirconia ◽

Effects Of Temperature

Molecular Dynamics Simulation of Oxygen Ion Diffusion in Yttria Stabilized Zirconia Single Crystals and Bicrystals

Fuel Cells ◽

10.1002/fuce.201300227 ◽

2014 ◽

Vol 14 (4) ◽

pp. 574-580 ◽

Cited By ~ 15

Author(s):

H. C. Huang ◽

P.-C. Su ◽

S. K. Kwak ◽

R. Pornprasertsuk ◽

Y.-J. Yoon

Keyword(s):

Molecular Dynamics ◽

Single Crystals ◽

Dynamics Simulation ◽

Ion Diffusion ◽

Stabilized Zirconia ◽

Oxygen Ion ◽

Oxygen Ion Diffusion

Mechanism of the Cubic-to-Tetragonal Phase Transition in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation

Journal of the American Ceramic Society ◽

10.1111/j.1151-2916.2001.tb00885.x ◽

2004 ◽

Vol 84 (7) ◽

pp. 1609-1619 ◽

Cited By ~ 106

Author(s):

Patrick K. Schelling ◽

Simon R. Phillpot ◽

Dieter Wolf

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Tetragonal Phase ◽

Dynamics Simulation ◽

Stabilized Zirconia ◽

Tetragonal Phase Transition

Understanding the effect of porosity on thermal properties of yttria-stabilized zirconia using molecular dynamics simulation

10.1016/j.molliq.2016.07.018 ◽

2016 ◽

Vol 222 ◽

pp. 88-93 ◽

Cited By ~ 2

Author(s):

X.Z. Wang ◽

X.Y. Liu ◽

Q.Y. Chen ◽

W. Huang ◽

Srikanth Pilla ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Properties ◽

Dynamics Simulation ◽

Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation

10.1016/j.molliq.2018.05.111 ◽

2018 ◽

Vol 265 ◽

pp. 31-35 ◽

Cited By ~ 2

Author(s):

Xuezhi Wang ◽

Wei Huang ◽

Chao Zhu ◽

Qingying Chen ◽

Srikanth Pilla ◽

...

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Stabilized Zirconia ◽

Oxygen Ions

Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation

10.1016/j.molliq.2015.03.053 ◽

2015 ◽

Vol 207 ◽

pp. 309-314 ◽

Cited By ~ 19

Author(s):

X.Z. Wang ◽

X.Y. Liu ◽

A. Javed ◽

C. Zhu ◽

G.Y. Liang

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Coupled System ◽

Dynamics Simulation ◽

Phase Transition Behavior ◽

Stabilized Zirconia ◽

Lanthanum Zirconate ◽

Transition Behavior

Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K

10.1016/j.molliq.2004.02.038 ◽

2004 ◽

Vol 113 (1-3) ◽

pp. 67-73 ◽

Cited By ~ 35

Author(s):

T. Arima ◽

K. Fukuyo ◽

K. Idemitsu ◽

Y. Inagaki

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01268 ◽

2020 ◽

Vol 16 (4) ◽

pp. 2369-2378 ◽

Cited By ~ 7

Author(s):

Nana Komoto ◽

Takeshi Yoshikawa ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Excited States ◽

Long Range ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Divide And Conquer ◽

Dynamics Simulation ◽

Tight Binding Method

Mechanism of Thermal Transport in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation

Journal of the American Ceramic Society ◽

10.1111/j.1151-2916.2001.tb01127.x ◽

2001 ◽

Vol 84 (12) ◽

pp. 2997-3007 ◽

Cited By ~ 90

Author(s):

Patrick K. Schelling ◽

Simon R. Phillpot

Keyword(s):

Molecular Dynamics ◽

Thermal Transport ◽

Dynamics Simulation ◽