skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy

Abstract

We report the results of ab initio calculations of a novel NiFeMnCr high entropy alloy (HEA) with potential applications as a high performance structural material. The bulk and defect property variations due to chemical disordering and magnetic frustration have been studied using both supercell and coherent potential approximation-based techniques. While magnetic frustration due to the presence of multiple 3d transition metals can severely affect the accuracy of vacancy formation energy in first-principles calculations, this effect should be suppressed at intermediate and high temperatures. An efficient approach to evaluate the chemical potential in HEA is constructed and implemented. Vacancy formation energies are computed based on the chemical potential. The statistical distribution of formation energies is weakly dependent upon the chemical identity of the vacancy. On the other hand, the calculated vacancy migration energies show that Fe is more likely to have a large migration barrier than Cr, Mn, or Ni. Finally, atomic-level stresses are computed. A qualitative model to explain the elemental segregation trend in HEA is built upon the atomic-level stress calculation results and provides a reasonable qualitative agreement with ion irradiation experimental data of a NiFeMnCr HEA.

Authors:
 [1];  [2];  [2];  [2];  [3];  [2];  [3]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle, Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1528934
Alternate Identifier(s):
OSTI ID: 1507603
Grant/Contract Number:  
AC05-00OR22725; SC0006661; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 125; Journal Issue: 15; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Li, Congyi, Yin, Junqi, Odbadrakh, Khorgolkhuu, Sales, Brian C., Zinkle, Steven J., Stocks, G. Malcolm, and Wirth, Brian D. First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy. United States: N. p., 2019. Web. doi:10.1063/1.5086172.
Li, Congyi, Yin, Junqi, Odbadrakh, Khorgolkhuu, Sales, Brian C., Zinkle, Steven J., Stocks, G. Malcolm, & Wirth, Brian D. First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy. United States. https://doi.org/10.1063/1.5086172
Li, Congyi, Yin, Junqi, Odbadrakh, Khorgolkhuu, Sales, Brian C., Zinkle, Steven J., Stocks, G. Malcolm, and Wirth, Brian D. 2019. "First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy". United States. https://doi.org/10.1063/1.5086172. https://www.osti.gov/servlets/purl/1528934.
@article{osti_1528934,
title = {First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy},
author = {Li, Congyi and Yin, Junqi and Odbadrakh, Khorgolkhuu and Sales, Brian C. and Zinkle, Steven J. and Stocks, G. Malcolm and Wirth, Brian D.},
abstractNote = {We report the results of ab initio calculations of a novel NiFeMnCr high entropy alloy (HEA) with potential applications as a high performance structural material. The bulk and defect property variations due to chemical disordering and magnetic frustration have been studied using both supercell and coherent potential approximation-based techniques. While magnetic frustration due to the presence of multiple 3d transition metals can severely affect the accuracy of vacancy formation energy in first-principles calculations, this effect should be suppressed at intermediate and high temperatures. An efficient approach to evaluate the chemical potential in HEA is constructed and implemented. Vacancy formation energies are computed based on the chemical potential. The statistical distribution of formation energies is weakly dependent upon the chemical identity of the vacancy. On the other hand, the calculated vacancy migration energies show that Fe is more likely to have a large migration barrier than Cr, Mn, or Ni. Finally, atomic-level stresses are computed. A qualitative model to explain the elemental segregation trend in HEA is built upon the atomic-level stress calculation results and provides a reasonable qualitative agreement with ion irradiation experimental data of a NiFeMnCr HEA.},
doi = {10.1063/1.5086172},
url = {https://www.osti.gov/biblio/1528934}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 15,
volume = 125,
place = {United States},
year = {Thu Apr 18 00:00:00 EDT 2019},
month = {Thu Apr 18 00:00:00 EDT 2019}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 36 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996


Calculation of the lattice constant of solids with semilocal functionals
journal, February 2009


Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys
journal, December 2016


Microstructural development in equiatomic multicomponent alloys
journal, July 2004


Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
journal, May 2012


Suppression of vacancy cluster growth in concentrated solid solution alloys
journal, February 2017


Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys
journal, August 2013


Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
journal, August 2011


Effect of solute misfit and temperature on irradiation-induced segregation in binary Ni alloys
journal, June 1978


Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
journal, October 2010


On the mechanism of radiation-induced segregation
journal, February 1997


The “disordered local moment” picture of itinerant magnetism at finite temperatures
journal, November 1984


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Magnetic ground state of Cr in density-functional theory
journal, May 2002


High-Entropy Alloys: A Critical Review
journal, April 2014


Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys
journal, January 2018


Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2
journal, January 2016


Some Topics in the Theory of Fluids
journal, December 1963


Spin-driven ordering of Cr in the equiatomic high entropy alloy NiFeCrCo
journal, April 2015


Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off
journal, May 2016


Statistical physics of multicomponent alloys using KKR-CPA
journal, February 2016


Stability and clusterization of hydrogen-vacancy complexes in α Fe : An ab initio study
journal, May 2003


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000


First-Principles Calculation of Stress
journal, February 1983


Specific features of defect and mass transport in concentrated fcc alloys
journal, August 2016


Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
journal, April 2016


Efficient stochastic generation of special quasirandom structures
journal, September 2013


Irradiation Resistance in Al x CoCrFeNi High Entropy Alloys
journal, August 2015


Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys
journal, July 2017


Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
journal, May 1986


Accurate and efficient algorithm for Bader charge integration
journal, February 2011


Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential-Approximation Equations: Cu-Ni Alloys
journal, July 1978


Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys
journal, April 2011


Point defect properties of ternary fcc Fe-Cr-Ni alloys
journal, February 2017


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Magnetic Structure of α-Mn
journal, March 1970


Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys
journal, August 2016


Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys
journal, March 2015


Energy density in density functional theory: Application to crystalline defects and surfaces
journal, March 2011


First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy
journal, January 2014


Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004


A critical review of high entropy alloys and related concepts
journal, January 2017


Segregation and migration of species in the CrCoFeNi high entropy alloy
journal, June 2014


The ab initio calculation of defect energetics in aluminium
journal, August 1991


Critical Assessment 14: High entropy alloys and their development as structural materials
journal, January 2015


Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015


Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
journal, October 2015


Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
journal, November 2010


Absence of long-range chemical ordering in equimolar FeCoCrNi
journal, June 2012


Effect of lattice vibrations on magnetic phase transition in bcc iron
journal, December 2012


Accelerated exploration of multi-principal element alloys with solid solution phases
journal, March 2015


Order- N Multiple Scattering Approach to Electronic Structure Calculations
journal, October 1995


On the mechanism of radiation-induced segregation in austenitic Fe–Cr–Ni alloys
journal, May 1998


Ab initio local stress and its application to Al (111) surfaces
journal, February 2010


CRC Handbook of Chemistry and Physics
book, June 2014


Works referencing / citing this record:

Corrosion and Thermal Stability of CrMnFeNi High Entropy Alloy in Molten FLiBe Salt
journal, December 2019