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Temperature and pressure-induced strains in anhydrous iron trifluoride polymorphs
M Recio-Poo1, A Lobato1, A Otero-de-la-Roza1
1MALTA Team and Departamento de Química Física y Analítica, Universidad de Oviedo, E-33006 Oviedo, Spain. jmrecio@uniovi.es.
Physical Chemistry Chemical Physics : PCCP
|January 20, 2021
Summary
Computational simulations reveal how structural changes in iron trifluoride (FeF3) affect its performance in lithium-ion batteries. Negative pressure can induce phase transitions, potentially improving FeF3
Area of Science:
- Materials Science
- Computational Chemistry
- Electrochemistry
Background:
- Iron trifluoride (FeF3) exhibits diverse structural configurations at various scales.
- Atomic arrangement significantly impacts FeF3 performance as a lithium-ion battery cathode.
- Understanding structural behavior under strain is crucial for optimizing battery applications.
Purpose of the Study:
- To computationally investigate the effects of temperature and stress on FeF3 polymorphs.
- To characterize structural strains and equations of state for FeF3.
- To explore phase transitions and their implications for FeF3 battery performance.
Main Methods:
- First-principles computational simulations.
- Analysis of structural strains induced by temperature and stress.
- Determination of static and isothermal equations of state.
Main Results:
- Detailed characterization of four anhydrous FeF3 polymorphs under ambient pressure.
- Modification of porous apertures in HTB and pyrochlore phases under strain.
- Detection of quasi-auxetic behavior in the rhombohedral phase and phase transitions under negative pressure.
Conclusions:
- Structural strains significantly alter FeF3 properties.
- Negative pressure induces phase transitions in FeF3, suggesting potential for improved battery performance.
- Low-density FeF3 configurations may offer enhanced technological applications.
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