Thermodynamic stability and disordering in LacSr 1-cMnO3 solid solutions

D. Fuks; L. Bakaleinikov; E. A. Kotomin; J. Felsteiner; A. Gordon; R. A. Evarestov; D. Gryaznov; J. Maier

doi:10.1016/j.ssi.2005.10.014

Thermodynamic stability and disordering in La_cSr _1-cMnO₃ solid solutions

D. Fuks, L. Bakaleinikov, E. A. Kotomin, J. Felsteiner, A. Gordon, R. A. Evarestov, D. Gryaznov, J. Maier

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

Two different types of ab initio electronic and atomic structure calculations for ordered solid solutions are combined with solid solution thermodynamics in a study of the Sr-doped LaMnO₃. Unlike Ba in the isostructural (Sr,Ba)TiO₃, Sr aggregation in the LaMnO₃ matrix potentially leading to decomposition into heterogeneous mixture of LaMnO₃ and SrMnO₃ phases is energetically unfavorable. We demonstrate that for a particular solid solution with 12.5% Sr the order-disorder transition occurs only at very high temperatures otherwise Sr is supposed to be periodically distributed in the LaMnO₃ matrix.

Original language	English
Pages (from-to)	217-222
Number of pages	6
Journal	Solid State Ionics
Volume	177
Issue number	3-4
DOIs	https://doi.org/10.1016/j.ssi.2005.10.014
State	Published - 31 Jan 2006

Keywords

Concentration wave theory
Effective mixing interatomic potential
Internal formation energy
LaSrMnO
Thermodynamic stability
ab initio calculations

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

Access to Document

10.1016/j.ssi.2005.10.014

Cite this

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title = "Thermodynamic stability and disordering in LacSr 1-cMnO3 solid solutions",

abstract = "Two different types of ab initio electronic and atomic structure calculations for ordered solid solutions are combined with solid solution thermodynamics in a study of the Sr-doped LaMnO3. Unlike Ba in the isostructural (Sr,Ba)TiO3, Sr aggregation in the LaMnO3 matrix potentially leading to decomposition into heterogeneous mixture of LaMnO3 and SrMnO3 phases is energetically unfavorable. We demonstrate that for a particular solid solution with 12.5% Sr the order-disorder transition occurs only at very high temperatures otherwise Sr is supposed to be periodically distributed in the LaMnO3 matrix.",

keywords = "Concentration wave theory, Effective mixing interatomic potential, Internal formation energy, LaSrMnO, Thermodynamic stability, ab initio calculations",

author = "D. Fuks and L. Bakaleinikov and Kotomin, {E. A.} and J. Felsteiner and A. Gordon and Evarestov, {R. A.} and D. Gryaznov and J. Maier",

note = "Funding Information: This study was supported by the German–Israeli Foundation (GIF) (grant #G-703-41.10/2001) and A. von Humboldt Award to R.E. Authors are greatly indebted to J. Fleig and R. Merkle for stimulating discussions.",

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TY - JOUR

T1 - Thermodynamic stability and disordering in LacSr 1-cMnO3 solid solutions

AU - Fuks, D.

AU - Bakaleinikov, L.

AU - Kotomin, E. A.

AU - Felsteiner, J.

AU - Gordon, A.

AU - Evarestov, R. A.

AU - Gryaznov, D.

AU - Maier, J.

N1 - Funding Information: This study was supported by the German–Israeli Foundation (GIF) (grant #G-703-41.10/2001) and A. von Humboldt Award to R.E. Authors are greatly indebted to J. Fleig and R. Merkle for stimulating discussions.

PY - 2006/1/31

Y1 - 2006/1/31

N2 - Two different types of ab initio electronic and atomic structure calculations for ordered solid solutions are combined with solid solution thermodynamics in a study of the Sr-doped LaMnO3. Unlike Ba in the isostructural (Sr,Ba)TiO3, Sr aggregation in the LaMnO3 matrix potentially leading to decomposition into heterogeneous mixture of LaMnO3 and SrMnO3 phases is energetically unfavorable. We demonstrate that for a particular solid solution with 12.5% Sr the order-disorder transition occurs only at very high temperatures otherwise Sr is supposed to be periodically distributed in the LaMnO3 matrix.

AB - Two different types of ab initio electronic and atomic structure calculations for ordered solid solutions are combined with solid solution thermodynamics in a study of the Sr-doped LaMnO3. Unlike Ba in the isostructural (Sr,Ba)TiO3, Sr aggregation in the LaMnO3 matrix potentially leading to decomposition into heterogeneous mixture of LaMnO3 and SrMnO3 phases is energetically unfavorable. We demonstrate that for a particular solid solution with 12.5% Sr the order-disorder transition occurs only at very high temperatures otherwise Sr is supposed to be periodically distributed in the LaMnO3 matrix.

KW - Concentration wave theory

KW - Effective mixing interatomic potential

KW - Internal formation energy

KW - LaSrMnO

KW - Thermodynamic stability

KW - ab initio calculations

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U2 - 10.1016/j.ssi.2005.10.014

DO - 10.1016/j.ssi.2005.10.014

M3 - Article

AN - SCOPUS:31544443248

SN - 0167-2738

VL - 177

SP - 217

EP - 222

JO - Solid State Ionics

JF - Solid State Ionics

IS - 3-4

ER -