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

  • thermodynamic
  • mobility
  • molar-volume


  • Number of components: 18
  • Number of phases: 532
  • Major alloying elements: Ag, Al, Co, Cr, Cu, Fe, Hf, Li, Mg, Mn, Mo, Ni, Si, Sn, Ti, V, and Zr
  • Minor alloying elements: C

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

  • The current PanHEA_TH thermodynamic database consists of 18 components, 532 phases. 152 binaries and 255 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 current PanHEA_MV molar volume database covers all the 532 phases assessed in PanHEA_TH, and can be combined with the thermodynamic database for the simulation of thermo-physical properties of HEAs, such as density and thermal expansion.

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 1000oC

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 1000oC for 100 hours.