High-pressure study of synthesized α-Bi2O3/NiBi3 nanostructured composite: In-situ synchrotron XRD measurements, DFT calculations and PDF approach

• Published in: Physica. B, Condensed matter Condensed matter, 2024-06, Vol.682, p.415868, Article 415868
• Main Authors: Rebelo, Q.H.F., Pereira, A.F.F.F., Borges, Z.V., Ghosh, Angsula, Chaudhuri, P., de Lima, J.C., Trichês, D.M., Michielon de Souza, S.
• Format: Article
• Language: English
• Subjects: Bulk modulus; Density functional theory; Equation of state; High-pressure; Rietveld method
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2024.415868

We investigated a nanostructured composite of α-Bi2O3/NiBi3, which was synthesized through high-energy milling, under high-pressure conditions of up to 30 GPa. To track its structural changes, we employed in-situ synchrotron angle-dispersive X-ray diffraction measurements in conjunction with density functional theory calculations. Crystallographic information was derived using the Rietveld method and DFT computations. Additionally, we examined the chemical short-range order using pair distribution functions and determined the compressibility parameters through the Birch-Murnaghan equation of state. We explored the high-pressure behavior of a nanostructured composite of α-Bi2O3/NiBi3, applying pressures up to 30 GPa. The composite sample, synthesized by mechanical alloying, underwent thorough structural characterization by X-ray diffraction, high-resolution transmission electron microscopy and Raman spectroscopy. The sample's response to applied pressure was studied by analyzing crystallographic data obtained from in-situ synchrotron angle-dispersive X-ray diffraction measurements and density functional theory calculations. Crystallographic information from experiments was refined using the Rietveld method. Additionally, chemical short-range order was examined using pair distribution functions, and compressibility parameters were determined via the Birch-Murnaghan equation of state. This investigation into the high-pressure behavior of NiBi3 provides valuable insights for future studies and potential applications of similar materials in extreme pressure environments. •NiBi3/α-Bi2O3 composite defies predictions, stable under 30 GPa, showcasing high-pressure resilience.•Versatile NiBi3 synthesis methods promise energy storage applications, adapting to diverse needs.•NiBi3 crystal behavior under pressure revealed by ADXRD and DFT, enhancing analysis tools for real-space insights.•Insights for high-pressure material tech, shaping future applications and tech strides.