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Title: Stability and Compressibility of Cation-Doped High-Entropy Oxide MgCoNiCuZnO 5

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [2];  [2];  [2];  [2];  [3];  [3];  [4];  [4];  [4]; ORCiD logo [2];  [5]
  1. Central South Univ., Hunan (China); Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
  2. Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
  3. Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  5. Central South Univ., Hunan (China)
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High-entropy oxides (HEOx) are multicomponent (≥5) complex oxides that possess material properties and functions unexpected from their constituent simple oxides. Previous studies demonstrated that a cation-doped HEOx, MgCoNiCuZnO5, shows good catalytic activity, excellent ionic conductivity, and high energy storage. The structural and mechanical stabilities of materials are pivotal to their applications. However, how temperature and pressure influence the structural stability of cation-doped HEOx and how doping affects the mechanical properties are yet to be understood. In this work, we investigated the structural stabilities of undoped and Li/Mn-doped MgCoNiCuZnO5 in heating or under compression using in situ synchrotron X-ray diffraction (XRD), and determined their elastic moduli using high-pressure XRD. Our results show that the HEOx compounds are structurally stable at temperatures up to ~450 °C or at pressures up to ~50 GPa, and that Li/Mn doping makes the HEOx more compressible. Our molecular static (MS) calculations predicted that the formation reaction of a HEOx is endothermic, consistent with the fact that a single-phase HEOx can only be produced at high temperatures. The MS calculations also revealed that the observed doping-induced elastic softening stems from the introduction of the Li-O/Mn-O ionic bonds in the HEOx compound, which are weaker than other cation-oxygen ionic bonds in the undoped HEOx. These findings will be indispensable to engineer HEOx materials for use in ion batteries, catalysis, and other fields.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
National Natural Science Foundation of China (NNSFC); USDOE Office of Science (SC)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1580895
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 29 Vol. 123; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (36)

Colossal dielectric constant in high entropy oxides journal March 2016
Pressure and temperature dependence of the elastic properties of synthetic MnO journal July 1991
The elastic properties of lithium oxide and their variation with temperature journal December 1988
Effect of Mn-doping on performance of Li3V2(PO4)3/C cathode material for lithium ion batteries journal March 2011
Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations journal March 2015
Rare earth and transition metal based entropy stabilised perovskite type oxides journal May 2018
High-entropy fluorite oxides journal August 2018
Synthesis and microstructure of the (Co,Cr,Fe,Mn,Ni) 3 O 4 high entropy oxide characterized by spinel structure journal April 2018
High pressure study of transition metal monoxides MnO and CoO: Structure and electrical resistance journal March 2014
A new class of high-entropy perovskite oxides journal January 2018
Reciprocating Compression of ZnO Probed by X-ray Diffraction: The Size Effect on Structural Properties under High Pressure journal April 2018
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K journal January 1978
Entropy-stabilized oxides journal September 2015
High entropy oxides for reversible energy storage journal August 2018
Room temperature lithium superionic conductivity in high entropy oxides journal January 2016
Multicomponent equiatomic rare earth oxides with a narrow band gap and associated praseodymium multivalency journal January 2017
The use of poly-cation oxides to lower the temperature of two-step thermochemical water splitting journal January 2018
Entropy-stabilized metal oxide solid solutions as CO oxidation catalysts with high-temperature stability journal January 2018
Compressibility and structural stability of nanoparticulate goethite journal January 2012
Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations journal September 2016
High pressure studies up to 50GPa of CuO journal July 1992
Two-dimensional detector software: From real detector to idealised image or two-theta scan journal January 1996
Multicomponent equiatomic rare earth oxides journal August 2016
Potential models for ionic oxides journal February 1985
Hydrostatic limits of 11 pressure transmitting media journal March 2009
Ab Initio Calculations of Elastic Constants of Li 2 O under Pressure journal March 2006
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration journal November 2011
Theory of the Dielectric Constants of Alkali Halide Crystals journal October 1958
Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures journal May 1996
EXPGUI , a graphical user interface for GSAS journal April 2001
A profile refinement method for nuclear and magnetic structures journal June 1969
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal September 1976
A beamline for high-pressure studies at the Advanced Light Source with a superconducting bending magnet as the source journal August 2005
The High-Pressure Phase of Zincite journal September 1995
GULP: Capabilities and prospects journal January 2005
Elastic Constants and Thermodynamic Properties of Cu, Cu2O and CuO from First-Principles Calculations journal September 2011

Cited By (2)

High-entropy ceramics journal February 2020
Solid‐state synthesis of multicomponent equiatomic rare‐earth oxides journal December 2019

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