English

Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide

Materials Science 2024-03-08 v3 Computational Physics

Abstract

Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium situations, such as atomic collision cascades, these rearrangements may not necessarily follow a thermodynamically gainful path, but may be kinetically limited. In this Letter, we focused on such crystallization instead of amorphization in collision cascades in gallium oxide (\ce{Ga2O3}). We determined the disorder threshold for irreversible β\beta-to-γ\gamma polymorph transition and explained why it results in elevating energy to that of the γ\gamma-polymorph, which exhibits the highest polymorph energy in the system below the amorphous state. Specifically, we demonstrate that upon reaching the disorder transition threshold, the \ce{Ga}-sublattice kinetically favors transitioning to the γ\gamma-like configuration, requiring significantly less migration for \ce{Ga} atoms to reach the lattice sites during post-cascade processes. As such, our data provide a consistent explanation of this remarkable phenomenon and can serve as a toolbox for predictive multi-polymorph fabrication.

Keywords

Cite

@article{arxiv.2401.07675,
  title  = {Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide},
  author = {Junlei Zhao and Javier García Fernández and Alexander Azarov and Ru He and Øystein Prytz and Kai Nordlund and Mengyuan Hua and Flyura Djurabekova and Andrej Kuznetsov},
  journal= {arXiv preprint arXiv:2401.07675},
  year   = {2024}
}

Comments

6 pages, 4 figures, under review