Structural, electronic and elastic properties of AlFe2B2: First-principles study
Structural, electronic and elastic properties of AlFe2B2: First-principles study
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DOI：
10.1016/j.commatsci.2014.05.048
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发表时间：
2014-09
影响因子：
3.3
通讯作者：
Yan Cheng;Zhen‐Long Lv;Xiang-Rong Chen;L. Cai
中科院分区：
文献类型：
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作者：
Yan Cheng;Zhen‐Long Lv;Xiang-Rong Chen;L. Cai
用第一性原理计算方法研究了alfe2b2的结构、电子和弹性特性。我们的结果表明alfe2b2是金属和磁性的。得到了构成元素的磁矩，并揭示了磁矩的来源。计算的弹性常数表明，alfe2b2具有力学稳定性和各向异性，剪切各向异性因子、方向相关体模量和杨氏模量进一步证实了这一点。alfe2b2的体模量和剪切模量均大于FeAl的体模量和剪切模量，证实了渗硼增强硬度的效果。得到的泊松比为0.23，表明alfe2b2是一种共价离子晶体。这些结果与对州的偏密度和Mulliken人口的分析一致。此外，还计算了声波的速度，最终得出德拜温度的值为764 K。
The structural, electronic, and elastic properties of AlFe2B2are investigated by first-principles calculations within the generalized gradient approximation. Our results reveal that AlFe2B2is metallic and magnetic. The magnetic moments of the constituted elements are obtained and their origins are revealed. The computed elastic constants indicate that AlFe2B2is mechanically stable but anisotropic, which is further confirmed by the shear anisotropic factor, direction-dependent bulk modulus and Young’s modulus. The calculated bulk modulus and shear modulus of AlFe2B2are greater than these of FeAl, confirming the hardness-enhancement effect of boronizing. The calculated ratioB/Gis 0.23 indicating that AlFe2B2is brittle, and the obtained Poisson ratio is 0.23 implying that AlFe2B2is a covalent–ionic crystal. These agree with the analyses performed on the partial density of states and Mulliken population. In addition, the velocities of acoustic waves are also computed, which ultimately gives a value of 764 K for the Debye temperature.