Issue 9, 2021

First principle studies of ammonium chloride under high pressure

Abstract

We performed a thorough high-pressure structural exploration of ammonium chloride up to 300 GPa by ab initio calculations. Two new phases, namely, P21/m and Cmma, were predicted to be stable within the pressure ranges of 71–107 and 107–300 GPa, respectively. Like the known phase IV and V, the two new phases preserve alternate ammonium and chloride ions layer structures. The Bader charge analysis indicated that the numbers of electrons that N atoms get abruptly increased in the P21/m phase. We also calculated the band gap and the variations in interatomic distances with pressure, and found the band gaps of two new phases decrease with increasing pressure and do not close up to 300 GPa.

Graphical abstract: First principle studies of ammonium chloride under high pressure

Article information

Article type
Paper
Submitted
16 Nov 2020
Accepted
08 Jan 2021
First published
28 Jan 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 5149-5155

First principle studies of ammonium chloride under high pressure

M. Lu, F. Tian, Q. Zhou and T. Cui, RSC Adv., 2021, 11, 5149 DOI: 10.1039/D0RA09718G

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