Effective pair potential for random fcc CoCrFeMnNi alloys

Gröger, R.; Vitek, V.; Dlouhý, A.

doi:10.1088/1361-651x/ab7f8b

Title: Effective pair potential for random fcc CoCrFeMnNi alloys

Journal Article · Thu Sep 03 00:00:00 EDT 2020 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/1361-651x/ab7f8b· OSTI ID:1850191

; Vitek, V.; Dlouhý, A.

The single-phase equiatomic CoCrFeMnNi alloy is a random solid solution of five elements on the face-centered cubic lattice, whose pure constituents crystallize in very different structures and exhibit diverse magnetic properties. Due to the randomness of the alloy, 80% of nearest neighbor bonds are between unlike elements and thus the details of bonding in pure structures are less important. The elastic moduli of this alloy give rise to small Cauchy pressureC₁₂ - C₄₄, which suggests that the dominant part of bonding may be described by a simple pair potential. We test this hypothesis by developing a long-range Lennard-Jones potential in which the equilibrium crystal structures of pure constituents are taken as reference. The standard mixing rules for regular solutions are then adopted to obtain parameters for bonds between unlike elements in the quinary system. The transferability of this potential to quaternary CoCrFeNi, ternary CoCrNi, and binary FeNi alloys is investigated and the predictions compared with experiments and density functional theory calculations. By sampling over a large number of random configurations, we investigate the effect of compositional randomness on misfit volumes, energies of point defects and stacking faults, and the dislocation friction stresses experienced by moving edge and screw dislocations.

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Research Organization:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-98ER45702

OSTI ID:: 1850191

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Vol. 28, Issue 7; ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

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