The elastic properties of Mn3(Cu1−xGex)N compounds
The elastic properties of Mn3(Cu1−xGex)N compounds
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DOI：
10.1063/1.3658025
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发表时间：
2011-10
期刊：
影响因子：
1.6
通讯作者：
B. Qu;H. He;B. Pan
中科院分区：
文献类型：
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作者：
B. Qu;H. He;B. Pan
我们提出了负热膨胀（NTE）化合物Mn3(Cu1−x Ge x)N的弹性性质的从头算研究。计算的能量表明，锗原子可以很容易地掺杂到化合物中，并且锗原子在化合物中的分布非常均匀。根据Voigt-Reuss-Hill近似计算了复合材料的多晶弹性模量，结果表明掺杂edge增强了复合材料的延性，具有较高的弹性各向异性。此外，当Ge含量从12.5%增加到50%时，化合物的体积模量和杨氏模量都有所增加，这与实验结果一致。通过对其电子结构的分析，我们认为这些弹性特性本质上源于dopedGe的价态和价电子。
We present an ab initio study of the elastic properties of the negative thermal expansion (NTE) compound Mn3(Cu1−x Ge x )N. The calculated energies show that the Ge atoms can be easily doped into the compound and, the distribution of the Ge atoms in the compound is very uniform. The elastic moduli of the compound in the form of polycrystalline are evaluated according to the Voigt-Reuss-Hill approximation, which show that the dopedGe enhances the ductile character of the compound, with fairly high elasticanisotropy. Furthermore, it is found that the bulk modulus and the Young's modulus of the compound increase as the Ge content increases from 12.5 % to 50 %, being in agreement with experiments. Through analyzing the electronic structures, we propose that these elastic features are essentially stemmed from the valence states and the valence electrons of the dopedGe.