Insights into the HfnNb2O2n+5 homologous phases from experimental, first‐principle, and force‐field studies

Different outcomes have been presented on the preparation of high‐temperature ceramic AnB2O2n+5 (A = Hf, Zr and B = Nb, Ta). Considering the importance of these materials as refractories, the stability range of the A = Hf and B = Nb compound is experimentally determined by preparing ceramics via sol...

Full description

Saved in:
Bibliographic Details
Published in:Journal of the American Ceramic Society 2024-10, Vol.107 (10), p.6554-6561
Main Authors: Herklotz, Andreas, Grove, Kyle Martin, Bowen, Michael S., Quade, Ryan Mc, Tippey, Kristin Elizabeth, Cann, David P.
Format: Article
Language:English
Subjects:
Density functional theory
Hafnium
molecular dynamics
Niobium compounds
Niobium oxides
Phase composition
Refractories
Solid solutions
Stability
structure
ultra‐high temperature ceramics
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Different outcomes have been presented on the preparation of high‐temperature ceramic AnB2O2n+5 (A = Hf, Zr and B = Nb, Ta). Considering the importance of these materials as refractories, the stability range of the A = Hf and B = Nb compound is experimentally determined by preparing ceramics via solid‐state synthesis and analyzing their phase compositions. Then, the density functional theory was used to study the stability of the homologous series versus decomposition to the parent compounds of HfO2 and Nb2O5. A good agreement with the experimental values is found. In order to improve the theoretical data further, an interatomic potential based on the first‐principle calculations is developed and applied to larger supercell structures. These force‐field calculations confirm the stability of the homologous series versus a solid solution. The calculations also allow us to study cation order and periodic compositional modulation.
ISSN:0002-7820
1551-2916
DOI:10.1111/jace.19949