The Thermodynamics of Fe–H–O System Using Two Different Software

Key Points

• Thermodynamic properties reveal key differences between simulation results of both software.
• The analysis finds distinct variations in phase diagrams and free energy calculations, indicating software impact.
• Assessment using simulation tools explores the thermodynamics of the Fe–H–O system under varying conditions.
• Findings suggest careful selection of software is crucial for accurate thermodynamic modeling, hinting at future validation needs.