Elasticity, slowness, thermal conductivity and the anisotropies in the Mn3Cu1−xGexN compounds
Elasticity, slowness, thermal conductivity and the anisotropies in the Mn3Cu1−xGexN compounds
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DOI：
10.1142/s0217979218500716
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发表时间：
2017-12
影响因子：
1.7
通讯作者：
Guannan Li;Zhiqian Chen;Yuming Lu;Meng Hu;Lina Jiao;Haoting Zhao
中科院分区：
文献类型：
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作者：
Guannan Li;Zhiqian Chen;Yuming Lu;Meng Hu;Lina Jiao;Haoting Zhao
本文利用第一性原理系统地研究了负热膨胀化合物Mn 3Cu 1 −xGexN的弹性性质、最小热导率和各向异性。计算了所有化合物的弹性常数、体积模量、剪切模量、杨氏模量和泊松比。弹性常数的测试结果表明，所有化合物都是机械稳定的，Ge的掺杂可以调节化合物的韧性。根据弹性各向异性AB、AE和AG的百分比比值以及剪切各向异性因子A1、A2和A3的值，所有Mn 3Cu 1-xGexN化合物均为弹性各向异性。弹性模量的三维空间图也表明所有化合物都是弹性各向异性的。此外，还计算了声波的声速、慢度、最小热导率和德拜温度。当Cu和Ge的含量比达到1：1时，化合物的热导率最低，德拜滕佩最高。
We perform the first-principles to systematically investigate the elastic properties, minimum thermal conductivity and anisotropy of the negative thermal expansion compounds Mn3Cu1−xGexN. The elastic constant, bulk modulus, shear modulus, Young’s modulus and Poisson ratio are calculated for all the compounds. The results of the elastic constant indicate that all the compounds are mechanically stable and the doped Ge can adjust the ductile character of the compounds. According to the values of the percent ratio of the elastic anisotropy AB, AE and AG, shear anisotropic factors A1, A2 and A3, all the Mn3Cu1−xGexN compounds are elastic anisotropy. The three-dimensional diagrams of elastic moduli in space also show that all the compounds are elastic anisotropy. In addition, the acoustic wave speed, slowness, minimum thermal conductivity and Debye temperature are also calculated. When the ratio of content for Cu and Ge arrived to 1:1, the compound has the lowest thermal conductivity and the highest Debye tempe...