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

被引：189

作者：

Tamm, Artur ^{[1
,2
]}

Aabloo, Alvo ^{[2
]}

Klintenberg, Mattias ^{[3
]}

Stocks, Malcolm ^{[4
]}

Caro, Alfredo ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87544 USA

[2] Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia

[3] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

[4] Oak Ridge Natl Lab, Oak Ridge, TN 54321 USA

来源：

ACTA MATERIALIA | 2015年 / 99卷

关键词：

High entropy alloy; Density functional theory; Monte Carlo; Short-range order; Ni based alloys; TOTAL-ENERGY CALCULATIONS; SHORT-RANGE ORDER; AB-INITIO; DYNAMICS SIMULATION; PHASE-EQUILIBRIA; MONTE-CARLO; SCATTERING;

D O I：

10.1016/j.actamat.2015.08.015

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The aim of this 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. According to our study, 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. 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. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved,

引用

页码：307 / 312

页数：6

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