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The 27th AIRAPT International Conference on High Pressure Science and Technology
Abstract

Oral


High-pressure phases of molecular nitrous oxide

Authors:
Stanimir Bonev (LLNL - Lawrence Livermore National Laboratory) ; Marc Cormier (DALHOUSIE - Dalhosuie University)

Abstract:

We present a theoretical study of solid nitrous dioxide up to 50 GPa and 800 K using first- principles calculations. New stable molecular phases are predicted at elevated temperatures. Our results provide a reinterpretation of previous experimental measurements, showing that contrary to previous suggestions, nitrous oxide retains its molecular character in this pressure-temperature range. The validity of a method for finite temperature crystal structure prediction that uses structural information from liquid simulations is demonstrated.