Published April 2018 | Version v1
Journal article Metadata-only

Structure, thermal expansion coefficient and phase stability of La2(Zr0.7Ce0.3)2O7 studied by molecular dynamic simulation and experiment

Creators

  • 1. MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed MatterSchool of ScienceXi'an Jiaotong University, Xi'an, Shaanxi, 710049 (China)

Description

Highlights: • The simulation model of LZ7C3 was successfully built according to experimental results. • Thermophysical properties of LZ7C3 were studied by experiment together with molecular dynamics simulation. • Phase structures of La2(ZrxCe1−x)2O7 serials were studied by MD simulation. This paper presents structure, thermal expansion coefficient and phase stability of La2(Zr0.7Ce0.3)2O7 (LZ7C3) ceramic by both theoretical and experimental results. It was found out that LZ7C3 powders had a pyrochlore structure after being heat-treated at temperatures higher than 1473 K or higher according to XRD and TEM results. The calculated average thermal expansion coefficient (TEC) was 7.12 × 10−6 K−1, which is a little smaller than experiment result, but changes of calculated average TECs of LZ, YSZ and LZ7C3 had the same trend with experimental results. Finally, the radial distribution function (RDF) was calculated to study the phase stability of LZ7C3.

Availability note (English)

Available from http://dx.doi.org/10.1016/j.cplett.2018.02.060

Additional details

Identifiers

DOI
10.1016/j.cplett.2018.02.060;
PII
S0009261418301556;

Publishing Information

Journal Title
Chemical Physics Letters
Journal Volume
697
Journal Page Range
p. 48-52
ISSN
0009-2614
CODEN
CHPLBC

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
54069296
Subject category
S36: MATERIALS SCIENCE; S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
CERAMICS; COATINGS; DISTRIBUTION FUNCTIONS; EXPERIMENT RESULTS; HEAT TREATMENTS; MOLECULAR DYNAMICS METHOD; PHASE STABILITY; POWDERS; SIMULATION; SPATIAL DISTRIBUTION; THERMAL EXPANSION; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION; YTTRIUM OXIDES
Descriptors DEC
CALCULATION METHODS; CHALCOGENIDES; COHERENT SCATTERING; DIFFRACTION; DISTRIBUTION; ELECTRON MICROSCOPY; EXPANSION; FUNCTIONS; MICROSCOPY; OXIDES; OXYGEN COMPOUNDS; SCATTERING; STABILITY; TRANSITION ELEMENT COMPOUNDS; YTTRIUM COMPOUNDS

Optional Information

Copyright
Copyright (c) 2018 Published by Elsevier B.V.