Theoretical analytical model of vacancy formation energy with simultaneous dependence on surface orientation, temperature, and material size

@inproceedings{Zhang2018TheoreticalAM,
  title={Theoretical analytical model of vacancy formation energy with simultaneous dependence on surface orientation, temperature, and material size},
  author={Xuyao Zhang and Weiguo Li and Yong Deng and Jiaxing Shao and Haibo Kou and Jianzuo Ma and Xianhe Zhang and Yuyang Li},
  year={2018}
}
From the perspectives of bond energy theory, the bond–order–length–strength correlation mechanism, and the core–surface configuration for nanomaterials, a physics-based model, free of any adjustable parameters and simultaneously considering the coupling effects of surface orientation, temperature, and size on the vacancy formation energy of metal materials is developed. To confirm our present model, the temperature-dependent vacancy formation energies of six face-centered cubic metals and the… CONTINUE READING

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