期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 213, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2022.111653
关键词
Moledular dynamics; Bulk properties spinel ferrites; Elastic constants; MEAM; Buckingham potential; Morse-Buckingham potential; Elastic constantsNiFe(2)O(4) Fe3O4; Spinel vacancy
资金
- Natural Sciences and Engineering Research Council of Canada (NSERC) [CODI-UdeA 2020-34211]
- Solid State Group-GES at the University of Antioquia
- Colombian ministry of science and technology-Minciencias [111580863381, 325-2019-Acta CODI-2019-25990]
Accurate empirical potentials for magnetite and nickel-ferrite spinel systems are crucial for understanding their structural stability. Comparisons of different potentials show that MEAM predicts static properties well at zero temperature, while Buckingham types offer more stability under high temperature or pressure.
Accurate empirical potentials for the simulation of magnetite Fe3O4 and nickel-ferrite NiFe2O4 spinel systems are of fundamental importance for understanding their structural stability. To better understand how existing empirical potentials for Ni-Fe-O systems describe the spinel physics, we perform comparisons of some of the most important bulk properties. Elastic constants, lattice parameters, energies and Debye temperatures are computed and compared with previously published data of density functional theory (DFT) and experiments found in the literature. We find that all the potentials predict the spinel geometry well whereas there are discrepancies in bulk properties. The MEAM becomes unstable at high temperature for NiFe2O4 , although it gives the best prediction of static properties at zero temperature whereas under induced pressure or high temperature, Buckingham types offer more stability. In general, for static properties and if computational speed is required -and in the case of Fe3O4 no distinction between normal or inverse is demanded- MEAM should be preferable. However, if dynamics at some temperature and specific ordering are important, Buckingham types, although more computa-tionally expensive, should be used.
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