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Preprint
Predicting synthesis window of beta-TaON with thermodynamic modeling
17 Oct 2024
Abstract
Phase-pure synthesis has been a major challenge for metal oxynitrides due to
their sensitivity to synthesis conditions and the limited understanding of the
underlying thermodynamics. The beta-phase tantalum oxynitride (beta-TaON), a
promising material for applications in photocatalysis and energy storage, is
particularly difficult to synthesize in a reproducible, phase-pure form. In
this work, a computational thermodynamic model with experimental validation is
presented to evaluate the phase-pure synthesis conditions for beta-TaON via
ammonolysis reactions. The finite-temperature thermochemical properties of the
reactant, product, and byproduct phases are predicted via first-principles
calculations with the quasi-harmonic approach (QHA) as well as implemented from
available thermodynamic databases. With the thermochemical properties, a
thermodynamic model based on the CALculation of PHAse Diagrams (CALPAHD)
approach is developed to assess the phase equilibria associated with the
synthesis reactions and correspondingly predict the synthesis window for
beta-TaON. A three-dimensional phase diagram is predicted as a function of gas
composition and temperature, providing insights into optimal synthesis
conditions. The computational predictions are further compared with available
experimental data, offering a systematic framework for phase-pure beta-TaON
synthesis.
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Details
- Title
- Predicting synthesis window of beta-TaON with thermodynamic modeling
- Creators
- Dmitri LaBelleYong-Jie Hu
- Resource Type
- Preprint
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Other Identifier
- 991021931769404721