The First principle calculation of bulk modulus and Young's modulus for amorphous carbon material

26th Symposium on Plasma Sciences for Materials

物理学;材料科学

Ito, A.M.^1 ; Takayama, A.^1 ; Oda, Y.^1 ; Nakamura, H.^1,2

Department of Helical Plasma Research, National Institute for Fusion Science, Toki, Gifu 509-5292, Japan^1

Department of Energy Engineering and Science, Nagoya University, Nagoya 4648602, Japan^2

关键词: Amorphous carbon structures;    Classification parameters;    First principle calculations;    Mass densities;    Numerical operations;    Random structures;    Structure relaxation;    Volume relaxation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/518/1/012011/pdf
DOI  :  10.1088/1742-6596/518/1/012011

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The dependence of bulk modulus and Young's modulus on mass density for hydrogen-free amorphous carbon structures were investigated by using the first principle calculation on density functional theory. The amorphous carbon structures with various mass densities were generated by the numerical operations of structure relaxation from the random structures and volume relaxation. The bulk modulus and Young's modulus increased in proportion to the mass density. We uses the number densities of sp2and sp3atoms in place of these fractions or ratios as a classification parameter of amorphous carbon material because the number density of sp3atoms can fit the both of amorphous carbon and diamond by one straight line in bulk modulus and Young's modulus. By this analysis, we suggest that the increases of the bulk modulus and Young's modulus are derived from only the sp3carbon atom.