کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1561815 | 999573 | 2012 | 5 صفحه PDF | دانلود رایگان |
Elastic constants (Cij’s) of 24 compounds in the AlB2-type diborides have been calculated by first-principles with the generalized gradient approximation and compared with the available experimental data. Values of all independent elastic constants as well as bulk modulus in a and c directions (Ba and Bc, respectively) were predicted. The elastic modulus of the AlB2-type compounds were calculated according to the theoretical elastic constants by Voigt–Reuss–Hill averaging scheme. Ductility and anisotropy in these compounds were further analyzed based on their B/G ratio and elastic constants. It is founded that AlB2 is more ductile while ScB2 is more brittle, and AlB2 has a highest elastic anisotropy in the 24 AlB2-type compounds.
► Elastic constants (Cij’s) of 24 compounds in the AlB2-type diborides have been calculated by first-principles.
► The elastic constants, ductility and anisotropy are discussed in this work. AlB2 is more ductile while ScB2 is more brittle.
► AlB2 has the highest elastic anisotropy and it is the most ductile in the 24 AlB2-type compounds.
Journal: Computational Materials Science - Volume 51, Issue 1, January 2012, Pages 112–116