A theoretical investigation of α-Fe2O3–Cr2O3 solid solutions

Literature Information

Publication Date 2008-12-09
DOI 10.1039/B815907F
Impact Factor 3.676
Authors

Sreelekha Benny, Ricardo Grau-Crespo, Nora H. de Leeuw


View Original

Abstract

We have examined the thermodynamic stability of α-Fe2O3–Cr2O3 solid solutions as a function of temperature and composition, using a combination of statistical mechanics with atomistic simulation techniques based on classical interatomic potentials, and the addition of a model magnetic interaction Hamiltonian. Our calculations show that the segregation of the Fe and Cr cations is marginally favourable in energy compared to any other cation distribution, and in fact the energy of any cation configuration of the mixed system is always slightly higher than the combined energies of equivalent amounts of the pure oxides separately. However, the positive enthalpy of mixing is small enough to allow the stabilisation of highly disordered solid solutions at temperatures of ∼400 K or higher. We have investigated the degree of cation disorder and the effective cell parameters of the mixed oxide as functions of temperature and composition, and we discuss the effect of magnetic interactions and lattice vibrations on the stability of the solid solution.

Related Literature

Renewable itaconic acid based cross-linked fluorescent polymeric nanoparticles for cell imaging

Xiqi Zhang, Bin Yang, Yang Yang, Yen Wei

2014-07-04 Communication

DOI: 10.1039/C4PY00794H

Front cover

Cover

DOI: 10.1039/C6PY90081J

A coacervate-forming biodegradable polyester with elevated LCST based on bis-(2-methoxyethyl)amine

J. P. Swanson, M. R. Martinez, M. A. Cruz, S. G. Mankoci, P. J. Costanzo, A. Joy

2016-06-01 Paper

DOI: 10.1039/C6PY00814C

Inside front cover

Cover

DOI: 10.1039/C6PY90096H

A “breathing” dendritic molecule—conformational fluctuation induced by external stimuli

Yi Zeng, Peng Li, Xinyang Liu, Tianjun Yu, Jinping Chen, Guoqiang Yang, Yi Li

2014-07-07 Paper

DOI: 10.1039/C4PY00714J

Front cover

Cover

DOI: 10.1039/C6PY90087A

Hyperbranched polyester nanorods with pyrrolo[2,1-a]isoquinoline end groups for fluorescent recognition of Fe3+

Qiaorong Han, Yuliang Jiang, Can Jin, Shanshan Cheng, Xiaoxia Wang, Xiangyu Wang, Bingxiang Wang

2014-07-09 Communication

DOI: 10.1039/C4PY00787E

Polyphenylenes and the related copolymer membranes for electrochemical device applications

X. Zhang, T. Higashihara, M. Ueda, L. Wang

2014-08-08 Review Article

DOI: 10.1039/C4PY00898G

Benzylic viologen dendrimers: a review of their synthesis, properties and applications

Kathiresan Murugavel

2014-07-15 Review Article

DOI: 10.1039/C4PY00718B

Bespoke cationic nano-objects via RAFT aqueous dispersion polymerisation

M. Williams, N. J. W. Penfold, J. R. Lovett, N. J. Warren, C. W. I. Douglas, N. Doroshenko, P. Verstraete, J. Smets, S. P. Armes

2016-05-12 Paper

DOI: 10.1039/C6PY00696E

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.