Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si  I→Si  II with Metallization.

@article{Zarkevich2018LatticeID,
  title={Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si  I→Si  II with Metallization.},
  author={Nikolai Zarkevich and Hao Chen and Valery I Levitas and Duane D Johnson},
  journal={Physical review letters},
  year={2018},
  volume={121 16},
  pages={
          165701
        }
}
The density functional theory was employed to study the stress-strain behavior and elastic instabilities during the solid-solid phase transformation (PT) when subjected to a general stress tensor, as exemplified for semiconducting Si I and metallic Si II, where metallization precedes the PT, so stressed Si I can be a metal. The hydrostatic PT occurs at 76 GPa, while under uniaxial loading it is 11 GPa (3.7 GPa mean pressure), 21 times lower. The Si  I→Si  II PT is described by a critical value… CONTINUE READING
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