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首页> 外文期刊>Physica status solidi, B. Basic research >A genomic approach to the stability, elastic, and electronic properties of the MAX phases
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A genomic approach to the stability, elastic, and electronic properties of the MAX phases

机译：利用基因组学方法研究MAX相的稳定性，弹性和电子性质

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摘要

In this study, we report a comprehensive assessment on the elastic and electronic properties of 792 possible MAX (M_(n+1)AX_n) phases with n=1-4 using ab initio methods. These crystals are then screened based on their elastic and thermodynamic stability resulting in a large database of 665 viable crystals. All the experimentally verified MAX phases passed the screening. Various correlations among and between them are fully explored. In particular, the key elements in the interdependence between the elastic properties together with mechanical parameter derived from them and the electronic structure are identified. Detailed analysis of various correlation plots shows that there is a clear correspondence between bulk modulus K and total bond order density (TBOD). Calculations show a marked difference between the carbides and nitrides. This database is also used to test the efficacy of data mining algorithms for materials genome. We further identified several thermodynamically stable new MAX phases with unusual mechanical parameters that have never been synthesized in the laboratory or theoretically investigated. The complete database on the elastic and electronic structure together with the mechanical parameters for these 665 MAX phases compounds are included in the SupplementaryMaterials and fully accessible.
机译：在这项研究中，我们报告了使用从头算方法对n = 1-4的792个可能的MAX（M_（n + 1）AX_n）相的弹性和电子性质进行的综合评估。然后根据它们的弹性和热力学稳定性筛选这些晶体，从而得到一个包含665个可行晶体的大型数据库。所有经过实验验证的MAX阶段均通过了筛选。充分探索了它们之间以及它们之间的各种相关性。尤其是，确定了弹性特性之间相互依存的关键元素，以及由此得出的机械参数和电子结构。对各种相关图的详细分析表明，体积模量K与总键序密度（TBOD）之间存在明显的对应关系。计算表明，碳化物和氮化物之间存在明显差异。该数据库还用于测试材料基因组数据挖掘算法的功效。我们进一步确定了几个具有异常机械参数的热力学稳定的新MAX相，这些相从未在实验室中合成或从未进行过理论研究。有关弹性和电子结构的完整数据库以及这些665 MAX相化合物的机械参数均包含在补充材料中，并且可以完全访问。

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