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Deformation, Lattice Instability, And Metallization During Solid-Solid Structural Transformations Under General Applied Stress Tensor: Example Of Si I -> Si Ii, Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas, Duane D. Johnson

Materials Science and Engineering Publications

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal A5 structure) when subjected to a general stress tensor. With normal stresses (σ1, σ2, σ3) acting along ⟨110⟩, ⟨11¯0⟩, and ⟨001⟩, respectively, dictating the simulation cell, we determine combinations of 6 independent stresses that drive a lattice instability for the Si I→Si II PT, and a semiconductor-metal electronic transition. Metallization precedes the structural PT, hence, a stressed Si I can be a metal. Surprisingly, a stress-free ...