Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg, Ca, Sr, Sc, Y) with similar structure and space symmetry Imma. It has been found that the predicted phases are thermally (dynamically) stable and have considerably better mechanical properties as compared to the reference compound AlMgB14. The respective calculated isotropic elastic moduli and Vickers hardness are significantly higher (G~ 230-250, E~530-550, and Hv~35-55 GPa). These conclusions were confirmed by direct calculations of shear strength for the above phases, which demonstrated the increase of 30-50% in different directions. The enhanced mechanical characteristics of the MgC2B12 -based phases make them promising for creating novel superhard materials
Oleksiy Bystrenko、Tianxing Sun、Zhaohua Luo、Jingxian Zhang、Yusen Duan、Kaiqing Zhang、Hu Ruan、Wenyu Tang、Bohdan Ilkiv、Svitlana Petrovska、Tetiana Bystrenko
Shanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaShanghai Institute of Ceramics of Chinese Academy of Sciences, Shanghai, ChinaFrantsevich Institute for Problems of Materials Science, Kyiv, UkraineFrantsevich Institute for Problems of Materials Science, Kyiv, UkraineFrantsevich Institute for Problems of Materials Science, Kyiv, Ukraine
力学化学
Oleksiy Bystrenko,Tianxing Sun,Zhaohua Luo,Jingxian Zhang,Yusen Duan,Kaiqing Zhang,Hu Ruan,Wenyu Tang,Bohdan Ilkiv,Svitlana Petrovska,Tetiana Bystrenko.Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study[EB/OL].(2025-04-19)[2025-05-15].https://arxiv.org/abs/2504.14355.点此复制
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