Sample Output for K-Sn-O System

Relative Energy and Stability Calculation

I created a program that integrates DFT calculations with the Materials Project database to predict the relative stability of different compounds. This program has been particularly useful for identifying compounds with energies that cause us to predict them as stable, as predicted from their hull energy and enthalpy of formation.

Attempts at synthesizing various phases in the A-Sn-O phases

Synthesis of A-Sn-O Compounds

I have been engaging in laboratory work involving the synthesis of compounds predicted as stable from DFT calculations, particularly those within the A-Sn-O ternary systems. Current work involves attempting different reaction pathways and mechanisms to access the new calculated phases, and characterization and identification methods include in situ and ex situ powder X-Ray Diffraction and Energy-Dispersive X-ray Spectroscopy (EDS).