Phase Diagram

Based on the previous tutorials to calculate the free energy using the quasi-harmonic approximation, the phase diagram is calculated by constructing the convex hull of the mixing energies. The resulting phase diagram for the Howells Mishing Ni Cr Potential is plotted below in comparison to the experimental phase diagram.

phase diagram

  • C.A. Howells, and Y. Mishin (2018), “Angular-dependent interatomic potential for the binary Ni-Cr system”, Modelling and Simulation in Materials Science and Engineering, 26(8), 085008. DOI:

  • A.L.Udovsky, and E.A.Kozodaeva (1993), “An optimized calculation of phase diagram and thermodynamic properties of the Ni-Cr system”, Calphad, 17(1), 17-34. DOI: