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

Title: 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)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

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

Grant/Contract Number:: AC05-00OR22725; 2014 ORNL 1026

OSTI ID:: 1265822

Alternate ID(s):: OSTI ID: 1251461

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 117 works

Citation information provided by
Web of Science

References (27)

High-Entropy Alloys – A New Era of Exploitation Yeh, Jien Wei; Chen, Yu Liang; Lin, Su Jien Materials Science Forum, Vol. 560 https://doi.org/10.4028/www.scientific.net/MSF.560.1	journal	November 2007
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
Alloy Design Strategies and Future Trends in High-Entropy Alloys Yeh, Jien-Wei JOM, Vol. 65, Issue 12 https://doi.org/10.1007/s11837-013-0761-6	journal	October 2013
Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys Tsai, K. -Y.; Tsai, M. -H.; Yeh, J. -W. Acta Materialia, Vol. 61, Issue 13 https://doi.org/10.1016/j.actamat.2013.04.058	journal	August 2013
Assessment of Co-Cr-Ni ternary system by CALPHAD technique Yang, Shuyu; Jiang, Min; Li, Hongxiao Rare Metals, Vol. 31, Issue 1 https://doi.org/10.1007/s12598-012-0466-y	journal	January 2012
Phase equilibria in the Co-Cr-Ni system Zhmurko, G. P.; Kabanova, E. G.; Kuznetsov, V. N. Moscow University Chemistry Bulletin, Vol. 63, Issue 4 https://doi.org/10.3103/S0027131408040135	journal	August 2008
Experimental Determination of Phase Equilibria in the Co-Cr-Ni System Omori, T.; Sato, J.; Shinagawa, K. Journal of Phase Equilibria and Diffusion, Vol. 35, Issue 2 https://doi.org/10.1007/s11669-014-0292-z	journal	February 2014
Neutron-scattering and Monte Carlo study of short-range order and atomic interaction in ${Ni}_{0.89}$ ${Cr}_{0.11}$ Schweika, W.; Haubold, H. -G. Physical Review B, Vol. 37, Issue 16 https://doi.org/10.1103/PhysRevB.37.9240	journal	June 1988
Short-Range Order and Atomic Displacements in Ni–20 at% Cr Single Crystals Schönfeld, B.; Reinhard, L.; Kostorz, G. physica status solidi (b), Vol. 148, Issue 2 https://doi.org/10.1002/pssb.2221480203	journal	August 1988
$In~situ$ diffuse scattering of neutrons in alloys and application to phase diagram determination Caudron, R.; Sarfati, M.; Barrachin, M. Journal de Physique I, Vol. 2, Issue 6 https://doi.org/10.1051/jp1:1992202	journal	June 1992
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy Widom, Michael; Huhn, W. P.; Maiti, S. Metallurgical and Materials Transactions A, Vol. 45, Issue 1 https://doi.org/10.1007/s11661-013-2000-8	journal	October 2013
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure Ankudinov, A. L.; Ravel, B.; Rehr, J. J. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/PhysRevB.58.7565	journal	September 1998
Ab initio theory and calculations of X-ray spectra Rehr, John J.; Kas, Joshua J.; Prange, Micah P. Comptes Rendus Physique, Vol. 10, Issue 6 https://doi.org/10.1016/j.crhy.2008.08.004	journal	July 2009
Monte Carlo sampling methods using Markov chains and their applications Hastings, W. K. Biometrika, Vol. 57, Issue 1 https://doi.org/10.1093/biomet/57.1.97	journal	April 1970
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
An Approximate Theory of Order in Alloys Cowley, J. M. Physical Review, Vol. 77, Issue 5 https://doi.org/10.1103/PhysRev.77.669	journal	March 1950
CVM Entropy Algebra Kikuchi, Ryoichi Progress of Theoretical Physics Supplement, Vol. 115 https://doi.org/10.1143/PTPS.115.1	journal	January 1994
The computational modeling of alloys at the atomic scale: From ab initio and thermodynamics to radiation-induced heterogeneous precipitation Caro, A.; Caro, M.; Klaver, P. JOM, Vol. 59, Issue 4 https://doi.org/10.1007/s11837-007-0055-y	journal	April 2007

Cited By (14)

Semiconducting SiGeSn high-entropy alloy: A density functional theory study Wang, Duo; Liu, Lei; Huang, Wenjiang Journal of Applied Physics, Vol. 126, Issue 22 https://doi.org/10.1063/1.5135324	journal	December 2019
Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy Zhang, F. X.; Zhao, Shijun; Jin, Ke Physical Review Letters, Vol. 118, Issue 20 https://doi.org/10.1103/physrevlett.118.205501	journal	May 2017
Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy Huang, Shuo; Vida, Ádám; Molnár, Dávid Applied Physics Letters, Vol. 107, Issue 25 https://doi.org/10.1063/1.4938398	journal	December 2015
Effects of Mn and Al addition on structural and magnetic properties of FeCoNi-based high entropy alloys Feng, Wenqiang; Qi, Yang; Wang, Shaoqing Materials Research Express, Vol. 5, Issue 10 https://doi.org/10.1088/2053-1591/aadaa7	journal	August 2018
Tuning element distribution, structure and properties by composition in high-entropy alloys Ding, Qingqing; Zhang, Yin; Chen, Xiao Nature, Vol. 574, Issue 7777 https://doi.org/10.1038/s41586-019-1617-1	journal	October 2019
Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment Oh, Hyun; Ma, Duancheng; Leyson, Gerard Entropy, Vol. 18, Issue 9 https://doi.org/10.3390/e18090321	journal	September 2016
Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys Ding, Jun; Yu, Qin; Asta, Mark Proceedings of the National Academy of Sciences, Vol. 115, Issue 36 https://doi.org/10.1073/pnas.1808660115	journal	August 2018
Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways Li, Qing-Jie; Sheng, Howard; Ma, Evan Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11464-7	journal	August 2019
Model interatomic potentials and lattice strain in a high-entropy alloy Farkas, Diana; Caro, Alfredo Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.245	journal	August 2018
Effects of Short-Range Order on the Magnetic and Mechanical Properties of FeCoNi(AlSi)x High Entropy Alloys Feng, Wenqiang; Qi, Yang; Wang, Shaoqing Metals, Vol. 7, Issue 11 https://doi.org/10.3390/met7110482	journal	November 2017
Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation Ding, Jun; Asta, Mark; Ritchie, Robert O. Applied Physics Letters, Vol. 113, Issue 11 https://doi.org/10.1063/1.5045216	journal	September 2018
Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys Ding, Jun; Yu, Qin; Asta, Mark arXiv https://doi.org/10.48550/arxiv.1806.00718	text	January 2018
Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways Li, Qing-Jie; Sheng, Howard; Ma, Evan arXiv https://doi.org/10.48550/arxiv.1904.07681	text	January 2019
Effect of chemical disorder on the electronic stopping of solid solution alloys Quashie, Edwin E.; Ullah, Rafi; Andrade, Xavier Acta Materialia, Vol. 196 https://doi.org/10.1016/j.actamat.2020.06.061	journal	September 2020

Similar Records

Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Journal Article · Tue Aug 29 00:00:00 EDT 2023 · Computational Materials Science · OSTI ID:1265822

Kang, ShinYoung; Tamm, Artur

Ternary and Quaternary Interdiffusion in ? (fcc) Fe-Ni-Cr-X (X = Si, Ge) Alloys at 900?C

Conference · Tue Jan 01 00:00:00 EST 2008 · OSTI ID:1265822

Garimella, N; Brady, Michael P; Sohn, Yong Ho

Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

Journal Article · Mon Jul 12 00:00:00 EDT 2021 · Journal of Phase Equilibria and Diffusion · OSTI ID:1265822

Yang, Songge; Zhong, Yu

Related Subjects

36 MATERIALS SCIENCE
high entropy alloy
density functional theory
monte carlo
short-range order
Ni based alloys

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

Citation Formats

References (27)

Cited By (14)

Similar Records

Related Subjects