Modeling of Fe-W phase diagram using first principles and phonons calculations

作者：Jacob Aurelie^*; Schmetterer Clemens; Singheiser Lorenz; Gray Weale Angus; Hallstedt Bengt; Watson Andrew

来源：Calphad: Computer Coupling of Phase Diagrams and Thermochemistry , 2015, 50: 92-104.

DOI：10.1016/j.calphad.2015.04.010

• Phase diagram
• Calphad
• DFT calculations
• Phonon calculations

In the present work, new descriptions of the thermodynamic properties of the Fe-W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing experimental data from the available literature and own thermodynamic data of the intermediate intermetallic phases based on atomistic computational tools, i.e. density functional theory (DFT) and phonon calculations, were used. Two different phase diagrams of this system were made using the enthalpy of formation data at 0 K from DFT only or the finite temperature Gibbs energies from phonon calculations, respectively, for the description of the end-member Gibbs energies according to the chosen sublattice models.

• 出版日期2015-9