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Prediction of amorphous structure and stability of P-N and N-CO extended solids under pressure

Published online by Cambridge University Press:  21 February 2019

I.G. Batyrev
I.G. Batyrev*
Affiliation:
US Army Research Laboratory, Aberdeen Proving Ground, MD21005
*
*(Email: [email protected])
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Abstract

The amorphous structures of poly-CO, P-N and N-CO extended solids at high pressures were predicted using density functional theory (DFT) and evolutionary algorithms employing variable and fixed concentrations of components methods. Compression of random network of poly-CO up to 45 GPa results in elimination of small rings of the amorphous network. The amorphous structure with stoichiometry N9P was found to be dynamically stable (no imaginary frequencies in phonon-dispersion curve), stable relative transformation to solid nitrogen and phosphorus, but metastable according to convex hull calculations. The amorphous structure of the N-CO extended solid was obtained with various concentrations of N atoms under isotropic compression up to 50 GPa and release of pressure down to 5 GPa calculated using DFT. The higher concentration of CO is found to be favourable for stabilization of an amorphous covalent N-C-O network consisting of chains and a cage of the network. Upon lowering the pressure and decomposition of the compressed extended solid, atoms are disconnected first from the ends of polymeric chains, while rings of random network are sustained almost intact. Results of a calculated Raman spectra are compared with available experimental results.

Keywords

amorphousbondingmodelingRaman spectroscopy
Type
Articles
Information
MRS Advances , Volume 4 , Issue 2: Characterization, Mechanical Properties and Structure-Property Relationships , 2019 , pp. 95 - 101
Copyright
Copyright © Materials Research Society 2019 

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