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Cr_(2)O_(3)晶体的间隙缺陷结构模型,对Cr原子在Cr_(2)O_(3)晶体中占据不同间隙位置时进行了结构优化,并结合NEB(nudged elastic band)方法计算并分析了Cr_(2)O_(3)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:Cr原子在Cr_(2)O_(3)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Cr_(2)O_(3)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。
The interstitial defect model of Cr_(2)O_(3)crystal was established by VASP program, using first-principles calculations based on density functional theory. The Cr_(2)O_(3)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 Cr_(2)O_(3)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 Cr_(2)O_(3)crystals, which can provide theoretical guidance for related experiments and improve the application of ferritic alloy interconnect in solid oxide fuel cells.
作者
于鸿莉
马张博
杨宏昊
李刚
李凯迪
姚庆
杨雯
YU Hongli;MA Zhangbo;YANG Honghao;LI Gang;LI Kaidi;YAO Qing;YANG Wen(Shanxi Key Laboratory of Metal Forming Theory and Technology,School of Materials Science and Engineering,Taiyuan University of Science and Technology,Taiyuan 030024,China)
出处
《热加工工艺》
北大核心
2023年第2期116-119,共4页
Hot Working Technology
基金
国家自然科学基金面上项目(51871158)
山西省应用基础研究计划资助项目(201801D121084)
山西省高校大学生创新创业训练计划项目(2019359)。
