Publication details
First principles calculations of energetics of sigma phase formation and thermodynamic modelling in Cr-Fe-W system
| Authors | |
|---|---|
| Year of publication | 2005 |
| Type | Article in Proceedings |
| Conference | Book of abstracts of European congress on advanced materials and processes - EUROMAT |
| MU Faculty or unit | |
| Citation | |
| Keywords | sigma phase; Fe-Cr-W; ab initio |
| Description | Total energies of sigma phase in Cr-Fe, Cr-W and Fe-W systems were calculated ab initio and used as a basis for the explanation of its heat of formation. Thermodynamic modelling of sigma phase in the ternary Cr-Fe-W system based on ab initio calculation results was performed. |