Cr在Cr2O3晶体中的扩散性质研究

    Research on Diffusion Properties of Cr in Cr2O3 Crystal

    • 摘要: 采用基于密度泛函理论的第一性原理计算方法,通过VASP程序建立了Cr2O3晶体的间隙缺陷结构模型,对Cr原子在Cr2O3晶体中占据不同间隙位置时进行了结构优化,并结合NEB渊nudged elastic band冤方法计算并分析了Cr2O3晶体中间隙Cr原子在不同晶向的迁移路径和迁移势垒。结果表明院Cr原子在Cr2O3晶体中的最稳定间隙位置是氧八面体间隙中心,并发现Cr原子在110、100、001晶向上的迁移势垒分别为1.03、2.22、7.68 eV。揭示了Cr在Cr2O3晶体中扩散的取向性,可为相关实验提供理论指导,有利于推动铁素体合金连接体材料在中低温固体氧化物燃料电池中的应用。

       

      Abstract: The interstitial defect model of Cr2O3 crystal was established by VASP program, using first-principles calculations based on density functional theory. The Cr2O3 crystal structure with Cr atom occupying different interstitial positions was optimized, and the diffusion pathways and energy barriers of interstitial Cr atom in different orientations were calculated and analyzed in combination with NEB (nudged elastic band) method. The results show that the most stable interstitial position of Cr atoms in the Cr2O3 crystal is the center of the oxygen octahedral interstitial. The diffusion energy barriers of Cr atom in the directions of 110, 100, and 001 are 1.03 eV, 2.22 eV and 7.68 eV, respectively. Our results reveal the orientation of Cr diffusion in Cr2O3 crystals, which can provide theoretical guidance for related experiments and improve the application of ferritic alloy interconnect in solid oxide fuel cells.

       

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