The first-principle calculation method for thermal structure stability analysis based on the simulation and sensing on cohesive energy
- 94 Downloads
Thermal stability of a series of B-doped diamond models has been resolved by means of the simulations. And the accuracy of the model is proved by simulation computation. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory. The calculated values of cohesive energy and heats of formation showed that B4C60 has the weakest crystal stability, and lowest structure stability. Lattice constant, elastic constant have been calculated. Cohesive energy, heats of formation, Debye temperature is discussed. The calculation values of bulk moduli, shear moduli, Young’s moduli and Poisson ratio have also been given. The electronic properties of these B-doped models have been investigated using the functional theory within a local density approximation.
KeywordsBoron doped First-principle calculations Thermal stability
The numerical calculations in this paper have been done on the supercomputing system in the Supercomputing Center, Shandong University, Weihai. And this paper is supported by the Natural Science Foundation of Shandong Province (No. ZR2014EMM011).
- 1.Field, J.E.: The properties of diamond. Academic Press, Cambridge (1979)Google Scholar
- 4.Wentorf, R.H., Rocco, W.A.: Diamond tools for machining: US, US3745623 (1973)Google Scholar
- 6.Takano, Y., Nagao, M., Tachiki, M., et al.: Superconductivity in boron-doped diamond thin film. US, US 7976893 B2 (2011)Google Scholar
- 7.Gong, J.H., Mu-Sen, L.I., Yong-Xin, Q.I., et al.: Study on the crystal structure and oxidation resistance of boron-doped synthetic diamond. Superhard Mater. Eng. 4, 019 (2009)Google Scholar
- 8.Linares, R.C.: Boron-doped diamond semiconductor. US, US8158455 (2012)Google Scholar
- 12.Umezawa, H., Takenouchi, T., Takano, Y., et al.: Advantage on superconductivity of heavily boron-doped (111) diamond films. Physics (2005)Google Scholar
- 14.Bustarret, E., Achatz, P., Sacépé, B., et al.: Metal-to-insulator transition and superconductivity in boron-doped diamond. Phys. Rev. B 75(16), 1418–1428 (2007)Google Scholar
- 24.Suli: Microstructure and properties of boron-dopped diamond synthesized by fe-based catalyst. Doctoral dissertation, Shandong UniversityGoogle Scholar
- 26.Unwin, P., Macpherson, J., Newton, M.: Boron-doped diamond: EP, WO/2010/029277 (2010)Google Scholar
- 29.Long, Run: Diamond and zinc nitride semiconductor electronic properties. Shandong University, Jinan (2008)Google Scholar