期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 17, 页码 11805-11818出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp01029c
关键词
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资金
- Swedish Research Council [VR 348-2012-6196, 2015-05538]
- European Research Council
- VINNEX center Hero-m - Swedish Governmental Agency for Innovation Systems (VINNOVA)
- Swedish industry
- Royal Institute of Technology (KTH)
- Austrian federal government (Bundesministerium fur Verkehr, Innovation und Technologie)
- Austrian federal government (Bundesministerium fur Wirtschaft, Familie und Jugend)
- Styrian and the Tyrolean provincial government
- PRACE aisbl
We present the phase diagram of Ce1-xGdxO2-x/2 (CGO), calculated by means of a combined Density Functional Theory (DFT), cluster expansion and lattice Monte Carlo approach. We show that this methodology gives reliable results for the whole range of concentrations (x x(Gd) <= 1). In the thermodynamic equilibrium, we observe two transitions: the onset of oxygen-vacancy (O-Va) ordering at ca. 1200-3300 K for concentrations x(Gd) = 0.3-1, and a phase separation into CeO2 and C-type Gd2O3 occurring below ca. 1000 K for all concentrations. We also model 'quenched' systems, with cations immobile below 1500 K, and observe that the presence of random-like cation configurations does not prevent C-type vacancy ordering. The obtained transition temperatures for Va ordering agree rather well with existing experimental data. We analyse the effect of vacancy ordering and composition on the lattice parameters and relaxation pattern of cations.
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