Cluster Computing

, Volume 22, Supplement 3, pp 6197–6208 | Cite as

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

  • Jiahui Li
  • Jianhong GongEmail author
  • Qiaoling Chen
  • Shengnan Liu
  • Jun Gao


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.


Boron 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).


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Jiahui Li
    • 1
  • Jianhong Gong
    • 1
    Email author
  • Qiaoling Chen
    • 1
  • Shengnan Liu
    • 1
  • Jun Gao
    • 1
  1. 1.School of Mechanical, Electrical and Information EngineeringShandong University, WeihaiWeihaiChina

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