کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1600574 | 1515887 | 2012 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Investigation of structural, electronic and thermodynamic properties of Ni6Si2B and Ni6Ge2B compounds with the Fe2P-type structure Investigation of structural, electronic and thermodynamic properties of Ni6Si2B and Ni6Ge2B compounds with the Fe2P-type structure](/preview/png/1600574.png)
The crystal and electronic structures, and the thermodynamic properties of Ni6Si2B and Ni6Ge2B with the Fe2P-type structure have been investigated by means of first principles calculations. The enthalpy of formation at T = 0 K of the Ni6Si2B compound is −46.75 kJ/mol of atoms. The calculated structural parameters and internal parameters of the Ni6Si2B compound are in very good agreement with the experimental data. The ternary compound Ni6Ge2B with the Fe2P-type structure is found to be stable in the Ni–Ge–B system with an enthalpy of formation of −30.79 kJ/mol of atoms. The total electronic densities of states have been computed. First principles calculations have also allowed to show that the Co6Si2B and Pd6Si2B ternary compounds with the Fe2P-type structure are not stable.
► First principles study of stability of the Ni6Si2B and Ni6Ge2B compounds in the Fe2P-type structure.
► The environment of each atom and the density of states in C22-Ni6Si2B are computed.
► The enthalpies of formation of C22-Ni6Si2B and C22-Ni6Ge2B compounds are predicted.
Journal: Intermetallics - Volume 24, May 2012, Pages 73–78