First-Principles Studies on the Component Dependences of High-Entropy Alloys
An elabrate study on the structrural and mechanical properties of the five-element FeNiCrCuCo high-entropy alloys is carried out by first-principles calculation within the density-functional theory. The combination application of plane-wave pseudopotentials and alchemical pseudoatom methods is realized to imitate the random elemental lattice occupation in the alloys. The dependence of composition variation to the crystallographic and thermodynamic properties of FeNiCrCuCo alloys in simple BCC and FCC lattices are investigated. The key role of chromium in strengthening the inter-atomic cohesion and stabilizing the lattice structure of HEAs is suggested.
Xiaodong Zhang, Zhijiu Ai, Prasad Yarlagadda and Yun-Hae Kim
S. Q. Wang and H. Q. Ye, "First-Principles Studies on the Component Dependences of High-Entropy Alloys", Advanced Materials Research, Vol. 338, pp. 380-383, 2011