Alloying effect on the mechanical properties of Laves phase NbCr2: A first-principles study
Alloying effect on the mechanical properties of Laves phase NbCr2: A first-principles study
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DOI：
10.1016/j.commatsci.2022.111949
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发表时间：
2023-02
影响因子：
3.3
通讯作者：
Bowen Liu;Guifa Li;Xuan Xiao;Shi-qiang Lu;Ping Peng
中科院分区：
文献类型：
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作者：
Bowen Liu;Guifa Li;Xuan Xiao;Shi-qiang Lu;Ping Peng
采用第一性原理计算方法研究了掺杂元素X（Al、Si、Ti、V、Mn、Ni、Y、Zr、Mo、Hf、Ta和W）对Laves相NbCr 2力学性能的影响。结果表明，当Si（Hf）原子取代Cr（Nb）原子时，合金的拉伸性能提高了约20%，剪切性能提高了约23%，硬度提高了约20%，获得了最佳的韧性、塑性和硬度。掺杂原子的直径越大，或者外层电子数越多，NbCr 2的各向异性越明显。此外，金属键的增强和共价键的减弱是韧性、塑性和硬度提高的主要原因。因此，我们的发现打开了一个重要的途径，系统地了解在Laves相NbCr 2的机械性能的合金化效果的机制。
The effect of doping elements X (Al, Si, Ti, V, Mn, Ni, Y, Zr, Mo, Hf, Ta and W) on the mechanical properties of Laves phase NbCr2was investigated using the first-principles calculation method. The results showed that after alloying designated ternary compounds, the tensile properties improved by about 20 %, shear properties by about 23 % and hardness values by about 20 % when Si (Hf) atoms replaced Cr (Nb) atoms, at which point the system achieved the best toughness, plasticity and hardness. The larger the diameter of the doped atoms, or, the higher the number of outer electrons to be, the more pronounced the anisotropy of NbCr2tends to be. Furthermore, the enhanced metallic bonding and weakened covalent bonding are the main reasons for the enhanced toughness, plasticity and hardness. Thus our finding opens an important avenue to systematically understand the mechanism in alloying effect on the mechanical properties of laves phase NbCr2.