Evaluation and thermodynamic optimization of phase diagram of lithium niobate tantalate solid solutions

TL;DR

This study investigates the phase diagram of lithium niobate-tantalate solid solutions using experimental data and thermodynamic modeling to optimize the diagram and derive related parameters.

Contribution

It introduces a thermodynamic optimization approach for the phase diagram of lithium niobate-tantalate solid solutions using experimental data and Calphad modeling.

Findings

Optimized phase diagram of lithium niobate-tantalate solid solutions.

Thermodynamic parameters for Gibb's excess energy.

Segregation coefficient as a function of Ta concentration.

Abstract

The phase diagram of the lithium niobate and lithium tantalate solid solutions was investigated using experimental data from differential thermal analysis (DTA) and crystal growth. We used XRF analysis to determine the elemental composition of crystals. Based on the Neumann-Kopp rule, essential data of end members lithium niobate (LN) and lithium tantalate (LT) was created. The heats of fusion of end members given by DTA measurements of LN (103 kJ/mol at 1531 K) and LT (289 kJ/mol at 1913 K) were given as input parameters to generate the data. This data served as the basis for calculating a phase diagram for LN and LT solid solutions. Finally, based on the experimental data and thermodynamic solution model, the phase diagram was optimized in the Calphad Factsage module. We also generated thermodynamic parameters for Gibb's excess energy of the solid solution. A plot of segregation coefficient as a function of Ta concentration was derived from the phase diagram.