Development of An Interactive Multi-scale Simulator for Designing Solid Oxide Fuel

2017 Fiscal Year Final Research Report

• Project/Area Number: 16H06629
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Materials/Mechanics of materials
• Research Institution: Tohoku University
• Principal Investigator: XU JINGXIANG 東北大学, 金属材料研究所, 特任助教 (00779746)
• Project Period (FY): 2016-08-26 – 2018-03-31
• Keywords: 固体酸化物形燃料電池 / 分子動力学法 / 破壊プロセス

Outline of Final Research Achievements

In this research, to theoretically design the electrode of a solid oxide fuel cell, we developed a simulator capable of elucidating interactive multi-scale phenomena in the electrode during the operation and investigated the crack generation process of Ni based cermet electrode by chemical reaction. Using the developed simulator, we found that increasing the yttria concentration leads to the increase in the oxygen vacancies in YSZ, resulting in the stress concentration. Thus, the plastic deformation is easy to occur. In addition, we found that the dissociation of water molecule occurs on the Ni surface and the compressive stress was generated on the surface, which accelerates the generation of stacking fault in the surface of the polycrystalline Ni substrate.

Free Research Field

計算科学