کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1516483 | 1511555 | 2012 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Mechanical stabilities of K4 carbon and K4-like NaC2 Mechanical stabilities of K4 carbon and K4-like NaC2](/preview/png/1516483.png)
The mechanical stabilities of K4 carbon and K4-like NaC2 have been studied by performing first-principle calculations. Total energies as functions of isotropic deformations and volume-conserving tetragonal and trigonal deformations have been calculated. For K4 carbon, the total energy shows a minimum for isotropic and trigonal deformations, but exhibits maxima for tetragonal deformation. In contrast, the total energy of K4-like NaC2 shows a minimum under all three deformations. These results indicate that K4 carbon is not a metastable phase, but that K4-like NaC2 is a metastable phase. In addition, the heat of formation of K4-like NaC2 is discussed.
► Mechanical stability of K4 carbon and K4-like NaC2 has been studied.
► K4 carbon is not a metastable phase.
► K4-like NaC2 is a metastable phase.
Journal: Journal of Physics and Chemistry of Solids - Volume 73, Issue 11, November 2012, Pages 1264–1267