Calculation of the Physicochemical Characteristics of a New Orthorhombic Form of Diamond
- 作者: Greshnyakov V.A.1, Belenkov E.A.1
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隶属关系:
- Chelyabinsk State University
- 期: 卷 54, 编号 2 (2018)
- 页面: 111-116
- 栏目: Article
- URL: https://journals.rcsi.science/0020-1685/article/view/158400
- DOI: https://doi.org/10.1134/S0020168518020061
- ID: 158400
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详细
A geometrically optimized structure and some properties of a new diamond polymorph have been assessed using density-functional theory calculations in the local-density approximation. The new phase has a primitive orthorhombic lattice (Pmma). The calculation results indicate that the density, sublimation energy, bulk modulus, Vickers hardness, and band gap of this phase are lower than those of cubic diamond by 5–18%. The orthorhombic diamond polymorph can be obtained by compressing graphite in the [001] direction at a pressure of 59.4 GPa. For this phase transition, we calculated theoretical X-ray diffraction patterns of the new phase and intermediate states, which can be used for their identification in experiments.
作者简介
V. Greshnyakov
Chelyabinsk State University
Email: belenkov@csu.ru
俄罗斯联邦, ul. Brat’ev Kashirinykh 129, Chelyabinsk, 454001
E. Belenkov
Chelyabinsk State University
编辑信件的主要联系方式.
Email: belenkov@csu.ru
俄罗斯联邦, ul. Brat’ev Kashirinykh 129, Chelyabinsk, 454001
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