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High‐pressure Polymorphism in Phosphorus Nitrides by Jianjun Dong; A. A. Kinkhabwala; P. F. McMillan is a Physics and Astronomy article available to read on EtoBox.

What is High‐pressure Polymorphism in Phosphorus Nitrides about?

## Abstract Based on first‐principles density functional calculations, we have investigated the high‐pressure polymorphism of phosphorus nitrides (P~3~N~5~). In addition to the recently‐determined α and γ phases, our study predicts three new meta‐stable high pressure phases existing in the 5 to 35 GPa range, with structures related to the Al~2~SiO~5~ mineral polymorphs sillimanite, andalusite, and kyanite, and a new thermodynamically stable phase with a structure related to V~3~O~5~, that should form above 35.5 GPa. All these phases contain octahedrally coordinated phosphorus. By providing new insights on the different P–N bonding coordination within different pressure ranges and on the structural connection between isoelectronic oxides and nitrides, our predictive theoretical study will serve as a guideline for future experiments to explore synthesis of novel dense main group nitrides under high‐pressure conditions. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Who reads High‐pressure Polymorphism in Phosphorus Nitrides?

Author

Jianjun Dong; A. A. Kinkhabwala; P. F. McMillan

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 0370-1972)

Published

2004

Language

EN

Field

Physics and Astronomy (Physical Sciences)