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Published on: March 27, 2018
High-pressure phase transition and amorphization of BaV2O6
Peijie Zhang1, Pablo Botella1, Neha Bura1
1Departamento de Física Aplicada-Instituto de Ciencia de Materiales, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain. peijie.zhang@uv.es.
High pressure transforms BaV2O6 from orthorhombic to monoclinic phases around 4 GPa, then to an amorphous state above 10 GPa. This study reveals key structural and electronic changes in metavanadates under extreme conditions.
Area of Science:
- Materials Science
- Solid State Chemistry
- High-Pressure Physics
Background:
- Metavanadate compounds exhibit complex structural behaviors under pressure.
- Understanding phase transitions is crucial for materials science applications.
Purpose of the Study:
- To investigate the structural evolution of BaV2O6 under high pressure up to 12 GPa.
- To elucidate the phase transitions and amorphization mechanisms in BaV2O6.
- To explore the pressure-dependent electronic properties using DFT simulations.
Main Methods:
- Powder X-ray diffraction (PXRD) was employed to study structural changes.
- Density-functional theory (DFT) simulations were utilized for theoretical analysis.
- Analysis of enthalpy differences, Raman modes, and band structures under pressure.
Main Results:
- A phase transition from orthorhombic (C222) to monoclinic (C2) at 4 GPa, driven by polyhedron distortion.
- Amorphization of the C2 phase above 10 GPa due to the breakdown of [VO4] chains.
- Anisotropic lattice contraction and a low bulk modulus (B0 ≈ 50 GPa) were observed.
Conclusions:
- High pressure induces significant structural and electronic transformations in BaV2O6.
- The study provides insights into the behavior of metavanadates under extreme conditions.
- Findings contribute to the understanding of materials science under high pressure.
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