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

Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

doi:10.1016/j.actamat.2015.08.015

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

Journal Article · Wed Aug 26 00:00:00 EDT 2015 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2015.08.015· OSTI ID:1265822

Tamm, Artur ^[1]; Aabloo, Alvo ^[2]; Klintenberg, Mattias ^[3]; Stocks, Malcolm ^[4]; Caro, Alfredo ^[5]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Tartu (Estonia)
Univ. of Tartu (Estonia)
Uppsala Univ. (Sweden)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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 of these two alloys.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265822

Alternate ID(s):: OSTI ID: 22453139
OSTI ID: 1251461

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 99; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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