Structural, elastic, and electronic properties of MgB2C2 under pressure from first‐principles calculations,International Journal of Quantum Chemistry

当前位置： X-MOL 学术 › Int. J. Quantum Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Structural, elastic, and electronic properties of MgB2C2 under pressure from first‐principles calculations
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-08-31 , DOI: 10.1002/qua.26442
Lili Liu _{1,

2} , Miao Wang ₁ , Lei Hu ₃ , Yufeng Wen ₄ , Youchang Jiang ₁

Affiliation

First‐principles calculations using the projected augmented plane wave method have been performed to investigate the structural, elastic, and electronic properties of MgB₂C₂ under different pressures. The results indicate that the ternary compound MgB₂C₂ remains mechanically stable under pressure ranging from 0 to 50 GPa. Elastic analysis is performed, and it is found that MgB₂C₂ always shows obvious intrinsic brittleness under pressure, although there is an increasing trend of ductility, both from B_H/G_H and ν_H, with increasing pressure. (100), (010), and ( $urn:x-wiley:00207608:media:qua26442:qua26442-math-0001$ ) planes show strong anisotropy, and the degree of anisotropy decreases with increasing pressure; in the meantime, it is interesting to find that the degree of anisotropy is reduced in the following order of planes $urn:x-wiley:00207608:media:qua26442:qua26442-math-0002$ under the same pressure.

中文翻译：

根据第一性原理计算，MgB2C2在压力下的结构，弹性和电子性质

已经进行了使用投影增强平面波方法的第一性原理计算，以研究在不同压力下MgB ₂ C ₂的结构，弹性和电子性质。结果表明，三元化合物MgB ₂ C ₂在0至50 GPa的压力下保持机械稳定。进行弹性分析，并且发现的MgB ₂ c ^ ₂总是显示在压力下明显固有脆性，虽然有延展性的增加趋势，无论从乙_ħ / ģ _ħ和ν _ħ，随着压力的增加。（100），（010）和（ $缸：x-wiley：00207608：media：qua26442：qua26442-math-0001$ ）平面表现出很强的各向异性，并且各向异性程度随压力的增加而减小；同时，有趣的是 $缸：x-wiley：00207608：media：qua26442：qua26442-math-0002$ ，在相同的压力下，各向异性程度按平面的以下顺序减小。

更新日期：2020-08-31

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11