Predicting the elastic properties of high-entropy alloys​

January 9, 2020
Predicting the elastic properties of high-entropy alloys​
a) Comparison of experimental (neutron diffraction) and calculated (SQS and CPA) elastic constants and elastic moduli of the FCC Al0.3CoCrFeNi HEA. Elastic constants of C11, C12, and C44, elastic moduli: bulk modulus, B, and shear modulus, G.

Scientific Achievement

Neutron diffraction provided experimental validation of machine learning aided first principles predictions of the elastic properties of a severely lattice-distorted high entropy alloy (HEA), Al0.3CoCrFeNi.​

Significance and Impact

Multi-element HEAs offer great flexibility to exhibit outstanding engineering properties. This study validates new computational tools that have the potential to identify the useful HEAs with much improved efficiency.​

Research Details

  • Theoretical predictions of the HEA’s elastic properties were produced by first-principles calculations coupled with machine learning.​
  • The properties were measured via in-situ

"First-principles and machine learning predictions of elasticity in severely lattice-distorted high-entropy alloys with experimental validation,"

G. Kim, H. Diao, Chanho Lee, A.T. Samaei, T. Phan, M. de Jong, K. An, D. Ma, P.K. Liaw, W. Chen,

Acta Materialia, 181, 124-138 (2019),