Publication details
Thermodynamic study of binary phase diagram iron-selenium
| Authors | |
|---|---|
| Year of publication | 2025 |
| Type | Article in Periodical |
| Magazine / Source | Calphad: Computer Coupling of Phase Diagrams and Thermochemistry |
| MU Faculty or unit | |
| Citation | |
| web | https://www.sciencedirect.com/science/article/abs/pii/S0364591624001160?via%3Dihub |
| Doi | http://dx.doi.org/10.1016/j.calphad.2024.102774 |
| Keywords | Fe-Se system; CALPHAD approach; Binary phase diagram; Ab initio modeling; Magnetic properties |
| Description | The binary phase diagram of the Fe-Se system was modeled by the thermodynamic CALPHAD approach for the first time. The thermodynamic description of this system was mainly based on the available experimental isobaric molar heat capacity of the Fe1.042Se (beta) phase in the temperature range of 25-777 degrees C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe1.042Se (beta), Fe7Se8, Fe3Se4, FeSe (delta) and FeSe2 phases at 25 degrees C were also implemented into the phase diagram modeling. Magnetic properties and formation energy of the Fe3Se4 (gamma) phase were theoretically calculated by ab initio methods and implemented in the assessment. |