Thermodynamic database for multi-component high entropy alloys (HEA)

  • Thermodynamic
  • Mobility
  • Thermophysical Property: Molar Volume; Surface Tension; Viscosity


  • Number of components: 21
  • Number of phases: 687
  • Major alloying elements: Ag, Al, Co, Cr, Cu, Fe, Hf, Li, Mg, Mn, Mo, Ni, O, Si, Sn, Ti, V, Zn and Zr
  • Minor alloying elements: B, C

PanHEA – Thermodynamic database (TH), Mobility database (MB), and Thermophysical property (TP) database for multi-component 3rd transition metal high entropy alloys (HEA).

  • The current PanHEA_TH thermodynamic database consists of 21 components, 687 phases. 203 binaries and 275 constituent ternaries have been critically assessed.
  • The current PanHEA_MB mobility database includes assessed mobility model parameters for the Liquid, Bcc, Fcc, and Hcp solution phases. It is compatible with the PanHEA_TH and suitable for the simulation of diffusion controlled phenomena of multi-component HEAs.
  • The PanHEA_TP thermophysical property database includes the molar volume database covers all the 687 phases assessed in the PanHEA_TH, the surface tension and viscosity properties for the liquid phase. It can be combined with the thermodynamic database for the simulation of thermo-physical properties of high entropy alloys, such as density, thermal expansion, and solidification shrinkage.

Calculated isopleth of AlxCoCrFeNi with x=0~2

The calculated isopleth of the AlxCoCrFeNi system, which demonstrates that Al destabilizes Fcc phase and stabilizes Bcc and B2 phases. One can also predict the as-cast microstructures based on the calculated mushy-zone (Liquid + Solid) phase regions. The predictions are indicated at the top of this figure.

Equilibrium calculation for the Al0.3CoCrFe Ni alloy

Phase transformation vs. temperature for the Al0.3CoCrFeNi alloy.

Coupling PanHEA_TH thermodynamic database with PanHEA_MV molar volume database, user can calculate molar volume, density, thermal expansion, and other properties. This is an example which compares the calculated and measured linear thermal expansion coefficient (CTE) of the CoCrFeNi alloy.

Calculated and measured linear thermal expansion coefficient of the CoCrFeNi HEA

Simulated and measured concentration profiles for the Co-29Cr-22Fe-5Mn-22Ni/Co-17Cr-22Fe-17Mn-22Ni diffusion couple annealed at 1000°C

By integrating PanHEA_TH with mobility database PanHEA_MB, user can calculate diffusion related properties. This is an example showing the concentration profile of the Co-29Cr-22Fe-5Mn-22Ni and Co-17Cr-22Fe-17Mn-22Ni diffusion couple annealed at 1000°C for 100 hours.