Sintering Process and Effects on LST and LST-GDC Particles Simulated by Molecular Dynamics Modeling Method

Chaoyu Liang, Chao Yang, Jiatang Wang, Peijian Lin, Xinke Li, Xuyang Wu and Jinliang Yuan
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Chaoyu Liang: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China
Chao Yang: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China
Jiatang Wang: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China
Peijian Lin: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China
Xinke Li: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China
Xuyang Wu: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China
Jinliang Yuan: Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211, China

Energies, 2020, vol. 13, issue 16, 1-18

Abstract: During development of substitute anode materials suitable for solid oxide fuel cell (SOFC), understanding of sintering mechanisms and effects is significant for synthesized porous structures and performance. A molecular dynamics (MD) model is developed and applied in this study for the SOFC anode sintered materials to reveal the sintering condition effects. It is predicted that, for the case of two nanoparticles of electron-conducting La-doped SrTiO 3 (LST), the higher the sintering temperature, the faster the aggregation of nanoparticles and the higher the sintering degree. An increase in the nanoparticle size could delay the sintering, process but does not affect the final sintering degree. The MD model is further applied for the case of the multi-nanoparticles containing LST and ion-conducting electrolyte materials of gadolinium-doped ceria (GDC), i.e., the LST-GDC particles. The sintering conditions and effects on the LST-GDC particles are evaluated, in terms of the mean square displacement (MSD) and various structural parameters. Two important thermal properties are also calculated that agree well with the experimental values. The findings obtained from this study are useful to identify the optimized sintering parameters for development of the SOFC electrode materials.

Keywords: solid oxide fuel cell (SOFC); molecular dynamics; sintering process; LST-GDC; multi-nanoparticles (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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