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Title: Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive for Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties ofmore » these two alloys.« less
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Tartu (Estonia)
  2. Univ. of Tartu (Estonia)
  3. Uppsala Univ. (Sweden)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; 2014 ORNL 1026
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 99; Journal Issue: C; Related Information: EDDE partners with Oak Ridge National Laboratory (lead); Lawrence Livermore National Laboratory; University of Michigan; University of Tennessee; University of Wisconsin; University of Wyoming; Virginia Tech; Journal ID: ISSN 1359-6454
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; high entropy alloy; density functional theory; monte carlo; short-range order; Ni based alloys
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1251461