Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

2013 ◽  
Vol 419 ◽  
pp. 105-111 ◽  
Author(s):  
Xuewen Xu ◽  
Kun Fu ◽  
Lanlan Li ◽  
Zunming Lu ◽  
Xinghua Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Elastic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Early Transition Metal ◽  
Early Transition

scholarly journals 312 MAX Phases: Elastic Properties and Lithiation

Materials ◽  
2019 ◽  
Vol 12 (24) ◽  
pp. 4098 ◽  
Author(s):  
P.P. Filippatos ◽  
M.A. Hadi ◽  
S.-R.G. Christopoulos ◽  
A. Kordatos ◽  
N. Kelaidis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Elastic Properties ◽  
Density Functional ◽  
Max Phases ◽  
Functional Theory ◽  
Group 13 ◽  
Early Transition Metal ◽  
The Density Functional Theory ◽  
Early Transition

Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

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