Compressive behavior and electronic properties of ammonia ice: a first-principles study.

ABSTRACT: Understanding the compressive behavior of ammonia ice is an enduring topic due to its salient implications in planetology and the origin of life as well as its applications in agriculture and industry. Currently, the most stable crystal structures of ammonia ice with increasing pressure have been determined to be P2₁3, P2₁2₁2₁, Pma2, Pca2₁, P2₁/m and Pnma, respectively. Taking these six crystal structures for consideration, the pressure-induced structural and electronic behavior of ammonia ice was systematically investigated using density functional theory calculations. According to our calculations, the transition from molecular phase P2₁2₁2₁

SUBMITTER: Yu X 

PROVIDER: S-EPMC9055507 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature