Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1592019 | Solid State Communications | 2014 | 5 Pages |
Abstract
•FeB4 is incompressible and hard, but not superhard.•FeB2 rivals FeB4 in hardness.•The underlying origins of physical properties are elucidated.
The structural properties, mechanical behaviors and electronic structures of FeB4 and FeB2 have been studied systematically by first-principles calculations considering the strong correlation effect. Our results show that FeB4 is incompressible and hard, but the recently reported superhard feature [Phys. Rev. Lett. 111 (2013) 157002] is not supported by the present calculations. Interestingly, we find that FeB2 rivals FeB4 in hardness. By analyzing their crystal geometries, band structures and density of states, we elucidate the underlying origins of the related physical properties.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Yanpeng Gou, Zhao Fu, Yongcheng Liang, Zheng Zhong, Shiming Wang,