Influence of alloying elements on the mechanical and thermodynamic properties of ZrB12 ceramics from first‐principles calculations,International Journal of Quantum Chemistry

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Influence of alloying elements on the mechanical and thermodynamic properties of ZrB12 ceramics from first‐principles calculations
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-13 , DOI: 10.1002/qua.26217
Yong Pan ₁ , Yuanhua Lin ₁

Affiliation

Although ZrB₁₂ is a promising advanced material because of the boron cuboctahedron cages, the hardness of ZrB₁₂ remains controversy. Here, we apply first‐principles calculations to study the influence of transition metals (4d‐ and 5d‐) on the hardness and thermodynamic properties of ZrB₁₂. The calculated hardness of ZrB₁₂ is 32.9 GPa, which is in good agreement with the previous theoretical result. Importantly, the calculated hardness of Re‐doped ZrB₁₂ is up to 40.0 GPa, which is a potential superhard material. The essential reason is that the alloying element of Re enhances the localized hybridization of BB and ZrB atoms, and then forms the strong BB covalent bond and ZrB bond. The result is well demonstrated by the chemical bonding and lattice parameter. Here, our work shows that the alloying elements of Nb, Mo, and Re enhance the thermodynamic properties of ZrB₁₂. The Debye temperature of Re‐doped ZrB₁₂ is 1225.2 K, which is larger than that of the parent ZrB₁₂ (1213.5 K).

中文翻译：

通过第一性原理计算合金元素对ZrB12陶瓷力学和热力学性质的影响

尽管由于硼八面体笼的存在，ZrB ₁₂是一种很有前途的先进材料，但ZrB ₁₂的硬度仍存在争议。在这里，我们应用第一性原理计算来研究过渡金属（4 d和5 d）对ZrB ₁₂硬度和热力学性质的影响。ZrB ₁₂的计算硬度为32.9 GPa，与先前的理论结果非常吻合。重要的是，重掺杂ZrB ₁₂的计算硬度高达40.0 GPa，这是一种潜在的超硬材料。根本原因是Re的合金元素增强了BB和Zr的局部杂化B原子，然后形成强BB共价键和ZrB键。化学键和晶格参数很好地证明了结果。在这里，我们的工作表明Nb，Mo和Re的合金元素增强了ZrB ₁₂的热力学性质。重掺杂ZrB ₁₂的德拜温度为1225.2 K，高于母ZrB ₁₂的德拜温度（1213.5 K）。

更新日期：2020-03-13

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