most citedValidity of path thermodynamic description of reactive systems: Microscopic simulations

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cond-mat.mtrl-sci2022

Atomistic simulations of the crystalline-to-amorphous transformation of gamma-Al2O3 nanoparticles: delicate interplay between lattice distortions, stresses, and space charges

Simon Gramatte, Lars P. H. Jeurgens, Olivier Politano +4

The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 cry…