Ontology highlight
ABSTRACT:
SUBMITTER: Yang L
PROVIDER: S-EPMC8707189 | biostudies-literature | 2021 Dec
REPOSITORIES: biostudies-literature
Yang Lihua L Zhang Yukai Y Chen Yanli Y Zhong Xin X Wang Dandan D Lang Jihui J Qu Xin X Yang Jinghai J
Materials (Basel, Switzerland) 20211212 24
It has been realized that the stoichiometries of compounds may change under high pressure, which is crucial in the discovery of novel materials. This work uses systematic structure exploration and first-principles calculations to consider the stability of different stoichiometries of Na-O compounds with respect to pressure and, thus, construct a high-pressure stability field and convex hull diagram. Four previously unknown stoichiometries (NaO<sub>5</sub>, NaO<sub>4</sub>, Na<sub>4</sub>O, and N ...[more]