Aerospace Engineering, Materials Science and Engineering, Mechanical Engineering, Ames Laboratory
Journal or Book Title
Physical Review Letters
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 of the phase-field’s modified transformation work, and the PT criterion has only two parameters given six independent stress elements. Our findings reveal novel, more practical synthesis routes for new or known high-pressure phases under predictable nonhydrostatic loading, where competition of instabilities can serve for phase selection rather than free energy minima used for equilibrium processing.
American Physical Society
Zarkevich, Nikolai A.; Chen, Hao; Levitas, Valery I.; and Johnson, Duane D., "Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization" (2018). Aerospace Engineering Publications. 129.