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Title: Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

Abstract

In this research, pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure wasfound in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~ 40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fcc and the hcp phases for the three alloys are very small, but they are sensitive to temperature. Finally, the critical transition pressure in NiCoCrFe varies from 1 GPa at room temperature to 6 GPa at 500 K.

Authors:
 [1];  [1];  [1]; ORCiD logo [1];  [2]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4];  [4]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Division of Materials Science and Technology
  2. Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Division of Materials Science and Technology; Univ. of Tennessee, Knoxville, TN (United States). Department of Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1338551
Grant/Contract Number:  
AC05-00OR22725; NA0001974; FG02-99ER45775; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 110; Journal Issue: 1; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Ni-based solid solution alloys; phase transformation; high pressure; x-ray diffraction

Citation Formats

Zhang, Fuxiang, Zhao, Shijun, Jin, Ke, Bei, Hongbin, Popov, Dimitry, Park, Changyong, Neuefeind, Joerg C., Weber, William J., and Zhang, Yanwen. Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys. United States: N. p., 2017. Web. doi:10.1063/1.4973627.
Zhang, Fuxiang, Zhao, Shijun, Jin, Ke, Bei, Hongbin, Popov, Dimitry, Park, Changyong, Neuefeind, Joerg C., Weber, William J., & Zhang, Yanwen. Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys. United States. doi:10.1063/1.4973627.
Zhang, Fuxiang, Zhao, Shijun, Jin, Ke, Bei, Hongbin, Popov, Dimitry, Park, Changyong, Neuefeind, Joerg C., Weber, William J., and Zhang, Yanwen. Wed . "Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys". United States. doi:10.1063/1.4973627. https://www.osti.gov/servlets/purl/1338551.
@article{osti_1338551,
title = {Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys},
author = {Zhang, Fuxiang and Zhao, Shijun and Jin, Ke and Bei, Hongbin and Popov, Dimitry and Park, Changyong and Neuefeind, Joerg C. and Weber, William J. and Zhang, Yanwen},
abstractNote = {In this research, pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure wasfound in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~ 40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fcc and the hcp phases for the three alloys are very small, but they are sensitive to temperature. Finally, the critical transition pressure in NiCoCrFe varies from 1 GPa at room temperature to 6 GPa at 500 K.},
doi = {10.1063/1.4973627},
journal = {Applied Physics Letters},
number = 1,
volume = 110,
place = {United States},
year = {2017},
month = {1}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
journal, October 2011

  • Otero-de-la-Roza, A.; Abbasi-Pérez, David; Luaña, Víctor
  • Computer Physics Communications, Vol. 182, Issue 10
  • DOI: 10.1016/j.cpc.2011.05.009

Projector augmented-wave method
journal, December 1994


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


High-Pressure Polymorph of Iron
journal, July 1964


Refractory high-entropy alloys
journal, September 2010


Quasiharmonic and molecular-dynamics study of the martensitic transformation in Ni-Al alloys
journal, July 1993


Pressure-Induced Isostructural Phase Transition in Al-Rich NiAl Alloys
journal, August 1999


Experimental Evidence for a New Iron Phase and Implications for Earth's Core
journal, May 1993


Pressure-Induced Invar Effect in Fe-Ni Alloys
journal, May 2001

  • Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Abrikosov, Igor A.
  • Physical Review Letters, Vol. 86, Issue 21
  • DOI: 10.1103/PhysRevLett.86.4851

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

  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567

Phase Stability and Pressure Dependence of Defect Formation in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 Pyrochlores
journal, January 2008


Finite Elastic Strain of Cubic Crystals
journal, June 1947


Microstructures and properties of high-entropy alloys
journal, April 2014


Atomistic material behavior at extreme pressures
journal, August 2016

  • Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.
  • npj Computational Materials, Vol. 2, Issue 1
  • DOI: 10.1038/npjcompumats.2016.7

Noblest of All Metals Is Structurally Unstable at High Pressure
journal, January 2007


Unit cell refinement from powder diffraction data: the use of regression diagnostics
journal, February 1997


High-entropy alloy: challenges and prospects
journal, July 2016


Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
journal, October 2013


The Compressibility of Media under Extreme Pressures
journal, September 1944

  • Murnaghan, F. D.
  • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
  • DOI: 10.1073/pnas.30.9.244

Electronic structure and magnetism in compressed 3d transition metals
journal, January 2007

  • Iota, Valentin; Klepeis, Jae-Hyun Park; Yoo, Choong-Shik
  • Applied Physics Letters, Vol. 90, Issue 4
  • DOI: 10.1063/1.2434184

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity
journal, February 2016

  • Jin, K.; Sales, B. C.; Stocks, G. M.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep20159

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

  • Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9736

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

  • Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun
  • Nature, Vol. 534, Issue 7606
  • DOI: 10.1038/nature17981

New β (fcc)-Cobalt to 210 GPa
journal, May 2000


Hyperfine Splitting and Room-Temperature Ferromagnetism of Ni at Multimegabar Pressure
journal, October 2013


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

  • Lucas, M. S.; Wilks, G. B.; Mauger, L.
  • Applied Physics Letters, Vol. 100, Issue 25
  • DOI: 10.1063/1.4730327

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978


Pressure-Induced Disordering and Anomalous Lattice Expansion in La 2 Zr 2 O 7 Pyrochlore
journal, June 2010


Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data
journal, August 2011


Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
journal, November 2015


Ab initio investigation of high-entropy alloys of 3 d elements
journal, February 2013


Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys
journal, April 2013


The Thermal Expansion of Solids
journal, February 1953


    Works referencing / citing this record:

    Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
    journal, May 2019


    First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
    journal, July 2018


    First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
    journal, July 2018


    Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
    journal, May 2019