Defect interactions in La0.3Sr0.7Fe(M′)O3−δ (M′=Al, Ga) perovskites: Atomistic simulations and analysis of p(O2)-T-δ diagrams

Oxygen non-stoichiometry and defect thermodynamics in La2Ni0.9Fe0.1O4+δ

“…However, all attempts to consider p-type charge carrier localization on the nearest neighboring sites around a given hole failed. The atomistic computer simulation studies [19] confirmed that such situation is, indeed, very unlikely for perovskiterelated lattices due to coulombic repulsion forces. The holes in undoped La 2 NiO 4+d may, therefore, have 5 actual energy levels, which originate from the interaction with other holes located in the second coordination sphere (Fig.…”

Thermal behaviour of La0.8Sr0.2Fe1−xGaxO3−δ (x=0 or x=0.3)

“…In this way, the co-firing of a CMR consisting of a thick porous support and a thin dense membrane seems to constitute a good solution to meet this requirement. [4][5][6][7][8][9][10][11][12] The porous support provides suitable mechanical properties, while the dense membrane separates oxygen from air by ionic oxygen conduction. A catalyst layer can be added to improve the surface exchange and the conversion of methane on the surface of the membrane.…”

“…13 La 0.8 Sr 0.2 Fe 0.7 Ga 0.3 O 3−δ material has been selected for the dense membrane, because of the high performance in terms of oxygen permeation and a good chemical and dimensional stability over a large range of temperature and oxygen partial pressure. 5,6,9,10 However, gallium-doped ferrites are very expensive due to the cost of Ga.…”

Atomistic Study of a CaTiO3‐Based Mixed Conductor: Defects, Nanoscale Clusters, and Oxide‐Ion Migration

“…[5,21] A greater fundamental knowledge of defect clustering and vacancy migration on the atomic level in CaTiO 3 -based systems is required to understand the rather complex structure-property relationships. Atomistic simulation techniques are wellsuited to studying defect properties on this scale, as demonstrated in previous simulations of oxide-ion and proton conductors such as LaGaO 3 [22,23] and BaCeO 3 . [24,25] Herein, we have employed a wide-ranging sequence of atomistic simulations to address a number of important topics concerning pure and substituted CaTiO 3 , with particular attention paid to its application as a mixed-conducting membrane.…”