The first-principle calculation method for thermal structure stability analysis based on the simulation and sensing on cohesive energy

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.

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