Defects and Ion Transport Properties of Yttrium Doped Zirconia

1996 ◽  
Vol 453 ◽  
Author(s):  
P. J. Chaba ◽  
P. E. Ngoepe
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Ion Transport ◽  
Transport Properties ◽  
Temperature Variation ◽  
Yttrium Oxide ◽  
Elastic Constants ◽  
Oxygen Transport ◽  
Solid Oxide ◽  
Set Up

AbstractA comparison of calculated and experimental temperature variation of elastic constants were used to predict types of oxygen—vacancy dopant clusters in yttria stabilised cubic zirconia, which serves as an electrolyte in solid oxide fuelcells. Such clusters were incorporated in supercells set up for molecular dynamics studies, where oxygen transport properties were investigated at concentrations of 9.4 and 24 mol % of yttrium oxide and up to 1600K.

Oxygen Transport Properties of La[sub 1−x]Ca[sub x]CrO[sub 3−δ] as an Interconnect Material of a Solid Oxide Fuel Cell

2000 ◽  
Vol 147 (9) ◽  
pp. 3178 ◽  
Author(s):  
Natsuko Sakai ◽  
Katsuhiko Yamaji ◽  
Teruhisa Horita ◽  
Harumi Yokokawa ◽  
Tatsuya Kawada ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Solid Oxide Fuel Cell ◽  
Transport Properties ◽  
Oxygen Transport ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Interconnect Material

Understanding the Sodium Ion Transport Properties，Deintercalation Mechanism, Phase Evolution of Na2Mn2Si2O7 Cathode by Atomistic Simulation

2020 ◽  
Author(s):  
Yuting Xie ◽  
Keshu Dai ◽  
Qinyun Wang ◽  
Fanpei Gu ◽  
Miao Shui ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Cathode Material ◽  
Transport Properties ◽  
Atomistic Simulation ◽  
Phase Evolution ◽  
Sodium Ion ◽  
Sodium Ion Transport ◽  
Material Migration

The molecular dynamics (MD) together with fist principles method (DFT) reveal that Na+ is capable of migrating three dimensionally in Na2Mn2Si2O7 cathode material. Migration along the a-axis and c-axis own...

A MOLECULAR DYNAMICS STUDY ON THERMOPHYSICAL AND TRANSPORT PROPERTIES OF FLUORINATED ALKANE LIQUIDS

2018 ◽  
Author(s):  
Gota Kikugawa ◽  
Naoki Minami ◽  
Yingping Fang ◽  
Mitsuru Nemoto ◽  
Hiroki Matsubara ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals Reorientational motion and Li+ -ion transport in Li2B12H12 system: Molecular dynamics study

2019 ◽  
Vol 3 (7) ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Sangryun Kim ◽  
Shigeyuki Takagi ◽  
Kazuto Akagi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Reorientational Motion ◽  
Li Ion
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