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

Abstract

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… (More)
DOI: 10.1007/s10586-018-1897-5

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