|
Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study
|
|
|
| 【文章作者】Luo, Kan;Qiao, Yingjie;He, Shihong;Zha, Xian-Hu;Huang, Qing;He, Jian;Lin, Cheng-Te;Du, Shiyu |
| 【文章摘要】 First-principles calculations are performed in this work to study the effects of M (M=Mg, Sr, Ba, La) substitution in CaB6. Both electronic structure and mechanical properties are examined. The current results indicate that the substitution of Ca by M atoms causes the lattice constants to scale linearly with the variation of x. The shear moduli of MxCa1-xB6 are found to be related to the valence d-electron Mulliken charges in the lattice. The hardnesses of M (M=Mg, Ca, Sr, Ba, La)B-6 and their solid solution are calculated by analyzing the overlap populations of the B-B bonds in the solid solution system. (C) 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved. |
| 【关 键 字】 |
|
【卷】42 【ISSUE】6 【ISSUEID】815C0073
【文章期份】2016
【发布日期】2016/8/11 17:03:31
点击率：1
打印
关闭
|
|