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Electronic Structure and Mechanical Property of CoCrFeMnNi Alloy

By Josiah C.S. Hanson1, Ebrahim Khosravi1, Guoqiang Li1, Patrick Mensah1, Dwayne Jerro1, Samuel Ibekwe1, Ghanashyam Joshi1, Shengmin Guo2, And Shizhong Yang1

1. Southern University and A & M College 2. Louisiana State University

Published on


High-entropy alloys (HEAs) are alloys consisting of approximately five or more metals mixed
together in equiatomic, or nearly equiatomic, ratios. These types of alloys have been gaining
interest in recent years due to their high degree of variability, allowing them to be customized
and adapted to have specific properties that make them better suited for a given application over
more traditional materials and metal alloys. Particularly, CoCrFeMnNi is an equiatomic HEA
with unique properties that make it promising for use in low temperature applications, but so far
has had limited attention from theoretical models. As such, this paper demonstrates that a
density functional theory method can be used to obtain reasonably accurate results for
predicting electronic structure and mechanical properties. In particular, the bulk modulus is
calculated along with the Bader charge of each composing element, and charge density contours
were calculated to show electron density surrounding certain atoms within the HEA, to
investigate the nature of the bonding taking place during the alloy’s formation.