Mechanical stabilities of K4 carbon and K4-like NaC2 |
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| Authors: | Bin Wen Seiichi Takami Yoshiyuki Kawazoe Tadafumi Adschiri |
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| Institution: | 1. Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan;2. Advanced Institute for Materials Research, WPI, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan;3. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;4. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan |
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| Abstract: | 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. |
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