An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation
文献信息
Xiao Wang, Ye Han, Xiaojie Song, Weihui Liu, Yinxi Jin, Wentao Liu, Hongzhi Cui
ABO3 perovskite-type LaCoO3, LaCo0.5Fe0.5O3, LaCo0.5Ni0.5O3, and LaCo0.5Mn0.5O3 complex oxides were synthesized using the sol–gel method. The microstructure and the thermal expansion behavior of the oxides were investigated. Insights into phonon dispersion and the effects of doped transition metals on thermal expansion were obtained by first-principles calculations based on density functional theory. Thermal expansion coefficients (TECs) at finite temperatures were obtained by quasi harmonic approximation. B-site doping was found to reduce the size of the crystalline grains and the TECs of perovskite compounds. The average TECs of LaCoO3, LaCo0.5Fe0.5O3, LaCo0.5Ni0.5O3, and LaCo0.5Mn0.5O3 were 25 × 10−6 K−1, 11 × 10−6 K−1, 12.5 × 10−6 K−1, and 5 × 10−6 K−1, respectively, in the 0–1000 K temperature range. In addition, the TECs of LaCo0.5Fe0.5O3 and LaCo0.5Ni0.5O3 matched well with those of some common electrolytes.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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