First-Principles Studies on the Component Dependences of High-Entropy Alloys

Shao Qing Wang; Heng Qiang Ye

doi:10.4028/www.scientific.net/AMR.338.380

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First-Principles Studies on the Component Dependences of High-Entropy Alloys
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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 338First-Principles Studies on the Component...

First-Principles Studies on the Component Dependences of High-Entropy Alloys

Abstract:

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.

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Periodical:

Advanced Materials Research (Volume 338)

Pages:

380-383

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.338.380

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Online since:

September 2011

Authors:

Shao Qing Wang, Heng Qiang Ye

Keywords:

Alchemical Pseudoatom Method, First-Principle Calculations, Formation Enthalpy, High Entropy Alloy, Lattice Constant

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