Predicting and accessing metastable phases

Abstract

Metastable forms of matter are invaluable to our everyday lives, from advancing technology to understanding biological processes, with their unique properties often offering novel functionality. Despite their importance, synthesizing metastable...

How inversion relates to disordering tendencies in complex oxides

“…In our previous work, 20 we showed that, for inter-lanthanide perovskites where both cations are lanthanides, there is a clear relationship between the energy to disorder the material and the energy to invert it -to swap the A and B cations. This leads to a broader hypothesis that this relationship might hold for other compounds and crystal structures.…”

“…1 -with the associated space groups Pm% 3m, Fd% 3m, and Fd% 3m, respectively. In the case of perovskites, we build upon our prior work, 20 focused on inter-lanthanide perovskites that are orthorombic, with a Pnma space group. The coordination environment of the cations in these structures is very different.…”

Superconductivity and superionic behaviors of Kagome lattices in Li–Si compounds under high pressure

“…41,42 Conversely, the structures above the convex hull, with negative enthalpies, indicate their existence as metastable phases. 43,44 Furthermore, different experimental techniques 45,46 have been employed, revealing that while the assessment of formation enthalpies and their convex hulls is invaluable for the discovery of stable structures, it is not necessary for obtaining stable structures in experiments. In other words, structures with high enthalpies can still be synthesized experimentally, suggesting that dynamical stability is a stronger criterion for evaluation.…”