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Theoretical prediction of negative thermal expansion in cubic VF3.
- Source :
-
New Journal of Chemistry . 5/28/2024, Vol. 48 Issue 20, p9076-9081. 6p. - Publication Year :
- 2024
-
Abstract
- Designing and discovering negative thermal expansion (NTE) materials is important in precisely controlled thermal expansion devices. In this work, the NTE of a cubic metal fluoride, ReO3-type VF3, was predicted by density functional theory within the quasi-harmonic approximation. These results reveal that cubic VF3 displays a negative thermal expansion behavior below 200 K, and the predicted minimum negative thermal expansion coefficient is approximately −6.4 × 10−6 K−1 at 80 K. The negative thermal expansion was mainly dominated by the prominently negative Grüneisen parameter situated at M(0.5,0.5,0) and R(0.5,0.5,0.5). The underlying mechanism was attributed to the anisotropic F atom vibration, where the amplitude of transverse vibration perpendicular to the V–F–V connection was much larger than that of the vibration along the parallel V–F–V direction. This research provides a good understanding of the relationship between NTE and crystal structure. [ABSTRACT FROM AUTHOR]
- Subjects :
- *THERMAL expansion
*DENSITY functional theory
*CRYSTAL structure
Subjects
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 48
- Issue :
- 20
- Database :
- Academic Search Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 177354119
- Full Text :
- https://doi.org/10.1039/d4nj00577e