First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

San, Saro; Tong, Yang; Bei, Hongbin; Kombaiah, Boopathy; Zhang, Yanwen; Ching, Wai-Yim

doi:10.1016/j.matdes.2021.110071

First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

Journal Article · Wed Aug 25 00:00:00 EDT 2021 · Materials & Design

DOI:https://doi.org/10.1016/j.matdes.2021.110071· OSTI ID:1872865

San, Saro ^[1]; ^[2]; ^[2]; ^[2]; ^[3]; ^[1]

University of Missouri, Kansas City, MO (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Exceptional properties of high entropy alloys (HEAs) are attributed to the disordered random solid solution of multiple alloying elements. Despite numerous studies, the fundamental understanding at the electronic and atomic levels is still missing. We report a comparative study of four fcc HEAs of NiFeCoCr and NiFeCoCrX (X = Mn, Cu, or Pd) based on ab initio calculations using large supercells with 500 atoms in equal composition. After fully optimizing their structures using the VASP package, their electronic structure, interatomic bonding, partial charge distribution, and mechanical properties are calculated and compared, revealing the intricate interdependence among them. A novel parameter based on the quantum mechanical metric for internal cohesion, the total bond order density (TBOD), is used to interpret the calculated properties. The highest TBOD is found in Cantor alloy NiFeCoCrMn but lower in NiFeCoCrPd. The atomic radii vary depending on their local chemical environment. The resulting lattice distortions is validated experimentally in NiFeCoCrMn and NiFeCoCrPd. Moreover, modeling of Cu and Pd clustering in the supercell shows they have lower total energy in agreement with the observation of Cu-enhanced nano-participates in NiFeCoCrCu and Pd-induced concentration wave in NiFeCoCrPd HEAs.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); University of Missouri, Kansas City, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC03-76SF00098; AC05-00OR22725

OSTI ID:: 1872865

Journal Information:: Materials & Design, Journal Name: Materials & Design Vol. 209; ISSN 0264-1275

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
electronic structure
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lattice distortion
mechanical properties
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First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

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