Crystal structures and mechanical properties of TaB5 and TaB6 from first-principles calculations

IF 3.7 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Today Communications Pub Date : 2024-09-04 DOI:10.1016/j.mtcomm.2024.110318
Gangtai Zhang, Tingting Bai, Guodong Feng, Junjie He
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Abstract

Utilizing the CALYPSO algorithm in conjunction with first-principles calculations, we theoretically explore the possible crystal structures of TaB and TaB. The calculated results show that the phase of TaB and 2 phase of TaB are the most thermodynamically favored structures among the predicted and substitute structures, and they can be synthesized at ambient pressure. The calculations of the phonon spectra and elastic constants demonstrate that the two predicted phases are dynamically and mechanically stable. The exceptional bulk modulus and significant hardness of these two materials verify that they are potentially ultra-incompressible and superhard materials. Additionally, the elastic anisotropy for the TaB and 2-TaB is also studied by applying sever good anisotropy indices and visual representations of the Young’s and bulk moduli in two and three dimensions. The in-depth analysis of the electronic structure and chemical bonding reveal that the robust covalent interactions of both B-B and B-Ta atoms within these phases mainly contribute to their stability and high hardness. These results will offer a theoretical foundation for the experimental synthesis of these two new materials.
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第一原理计算得出的 TaB5 和 TaB6 晶体结构和力学特性
利用 CALYPSO 算法结合第一性原理计算,我们从理论上探讨了 TaB 和 TaB 的可能晶体结构。计算结果表明,在预测结构和替代结构中,TaB 相和 TaB 2 相是热力学上最有利的结构,它们可以在常压下合成。声子谱和弹性常数的计算表明,这两种预测的相在动力学和机械学上都是稳定的。这两种材料优异的体积模量和显著的硬度验证了它们是潜在的超压缩和超硬材料。此外,研究还采用了严格的各向异性指数以及二维和三维杨氏模量和体积模量的可视化表示方法,对 TaB 和 2-TaB 的弹性各向异性进行了研究。对电子结构和化学键的深入分析表明,B-B 和 B-Ta 原子在这些相中的强共价相互作用是其稳定性和高硬度的主要原因。这些结果将为这两种新材料的实验合成提供理论基础。
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来源期刊
Materials Today Communications
Materials Today Communications Materials Science-General Materials Science
CiteScore
5.20
自引率
5.30%
发文量
1783
审稿时长
51 days
期刊介绍: Materials Today Communications is a primary research journal covering all areas of materials science. The journal offers the materials community an innovative, efficient and flexible route for the publication of original research which has not found the right home on first submission.
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