Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn3 and Cs2In3 are predicted to be -14.76 and -16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other.
|Original language||English (US)|
|Number of pages||4|
|Journal||Calphad: Computer Coupling of Phase Diagrams and Thermochemistry|
|State||Published - Mar 1 2010|
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Computer Science Applications