Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
05 May 2020
05 May 2020
Historique:
received:
22
07
2019
accepted:
08
04
2020
entrez:
7
5
2020
pubmed:
7
5
2020
medline:
7
5
2020
Statut:
epublish
Résumé
Ammonia is one of the most basic components on the planet and its high-pressure characteristics play an important role in planetary science. Solid ammonia crystals frequently adopt multiple distinct polymorphs exhibiting different properties. Predicting the crystal structure of these polymorphs and under what thermodynamic conditions these polymorphs are stable would be of great value to environmental industry and other fields. Theoretical calculations based on the classical force fields and density-functional theory (DFT) are versatile methods but lack of accurate description of weak intermolecular interactions for molecular crystals. In this study, we employ an ab initio computational study on the solid ammonia at high pressures, using the second-order Møller-Plesset perturbation (MP2) theory and the coupled cluster singles, doubles, and perturbative triples (CCSD(T)) theory along with the embedded fragmentation method. The proposed algorithm is capable of performing large-scale calculations using high-level wavefunction theories, and accurately describing covalent, ionic, hydrogen bonding, and dispersion interactions within molecular crystals, and therefore can predict the crystal structures, Raman spectra and phase transition of solid ammonia phases I and IV accurately. We confirm the crystal structures of solid ammonia phases I and IV that have been controversial for a long time and predict their phase transition that occurs at 1.17 GPa and 210 K with small temperature dependence, which is in line with experiment.
Identifiants
pubmed: 32372007
doi: 10.1038/s41598-020-64030-3
pii: 10.1038/s41598-020-64030-3
pmc: PMC7200730
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
7546Références
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