Synthesis and DFT investigation of new bismuth-containing MAX phases.
Synthesis and DFT investigation of new bismuth-containing MAX phases.
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DOI：
10.1038/srep18829
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发表时间：
2016-01-07
影响因子：
4.6
通讯作者：
Lee WE
中科院分区：
文献类型：
--
作者：
Horlait D;Middleburgh SC;Chroneos A;Lee WE
Mn + 1AXn相（M =前过渡金属; A = A族元素，X = C和N）是表现出许多重要的金属和陶瓷性质的材料。在本研究中，粉末加工实验和密度泛函理论计算并行使用，以检查Zr 2（Al 1-xBix）C（0 ≤ x ≤ 1）的形成。在这里，我们表明，Zr 2（Al 1-xBix）C，特别是x ≥ 0.58，可以由粉末形成，即使末端成员Zr 2BiC和Zr 2AlC似乎不能。这是MAX相系列的重要扩展，因为这是铋基MAX相的首次报告。
The Mn + 1AXn phases (M = early transition metal; A = group A element and X = C and N) are materials exhibiting many important metallic and ceramic properties. In the present study powder processing experiments and density functional theory calculations are employed in parallel to examine formation of Zr2(Al1−xBix)C (0 ≤ x ≤ 1). Here we show that Zr2(Al1−xBix)C, and particularly with x ≈ 0.58, can be formed from powders even though the end members Zr2BiC and Zr2AlC seemingly cannot. This represents a significant extension of the MAX phase family, as this is the first report of a bismuth-based MAX phase.