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首页> 外文期刊>Journal of Materials Research >Intrinsic point defects in ternary MgCaSi: Ab initio investigation
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Intrinsic point defects in ternary MgCaSi: Ab initio investigation

机译：三元MgCaSi的本征点缺陷：从头开始研究

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摘要

Nine possible native point defects in MgCaSi have been studied by employing density functional theory based ab initio calculations. The complex chemical potential limits are first determined using a two-dimension (△µ_(Mg), △µ_(Ca)) diagram, then the defect formation energies as a function of the atomic chemical potential are gained. The energetic results show that under Mg-rich conditions, the most favorable defect is Mg_(Ca) rather than Mg_(Si), while Ca_(Mg) is predominant compared to Ca_(Si) under Ca-rich conditions. The bonding energy is first introduced to uncover the intrinsic feature of defect formation energy. The local geometric distortion around Ca_(Mg), Mg_(Si), and Ca_(Si) antisite defects gradually increases due to the smaller atomic radii from Ca to Mg and Si, showing the important role of the geometrical mismatch. The density of states indicates that the higher stability of Ca_(Mg) and Mg_(Ca) originates from the smaller deviation of the Fermi level from the pseudo-gap.
机译：通过采用基于密度泛函理论的从头算，已经研究了MgCaSi中的九种可能的自然点缺陷。首先使用二维（△μ_（Mg），△μ_（Ca））图确定复杂的化学势极限，然后获得与原子化学势有关的缺陷形成能。能量结果表明，在富镁条件下，最有利的缺陷是Mg_（Ca）而不是Mg_（Si），而在富Ca条件下，Ca_（Mg）比Ca_（Si）为主。首先引入键合能以揭示缺陷形成能的内在特征。 Ca_（Mg），Mg_（Si）和Ca_（Si）反位缺陷周围的局部几何变形由于从Ca到Mg和Si的原子半径较小而逐渐增加，显示出几何失配的重要作用。状态密度表明，Ca_（Mg）和Mg_（Ca）的较高稳定性源于费米能级与伪间隙的较小偏差。

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  • 来源
    《Journal of Materials Research》 |2017年第19期|3723-3731|共9页
  • 作者

    Ya-Ping Wang; Yan Yang; Xiao-Jing Yao; Hai-Chen Wang; Bi-Yu Tang;

  • 作者单位

    School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;

    School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;

    School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;

    School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;

    School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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