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First-Principle Study of Structural and Mechanical Properties of Hexagonal Polytypes of Diamond

机译：金刚石六角形多晶型结构与力学性能的第一性原理研究

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摘要

The values of unit-cell parameters; C-C bond lengths; elastic constants c(ij) and s(ij); elastic moduli B, G, and E; and hardnesses and cohesion energies have been calculated for hexagonal diamond polytypes 2H, 4H, 6H, and 8H within the approximation of density functional theory. The anisotropy of elastic moduli and hardness is investigated. It is found that the linear compressibility and hardness of polytypes in the basal plane exceeds that along the hexagonal c axis. It is shown that the difference in the anisotropic properties along and perpendicular to the hexagonal axis may be related to the specific features of polytype structure.
机译：单元格参数的值; C-C键长度;弹性常数c（ij）和s（ij）;弹性模量B，G和E;在密度泛函理论的近似范围内，已计算出六方金刚石多晶型2H，4H，6H和8H的硬度和内聚能。研究了弹性模量和硬度的各向异性。发现基型上多型体的线性可压缩性和硬度超过了沿六边形c轴的线性可压缩性和硬度。结果表明，沿着和垂直于六边形轴的各向异性的差异可能与多型结构的特定特征有关。

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