Use of computational simulations of NMR spectral parameters as an aid for the characterization of metallic glasses

• Grant number: 16/12319-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: September 01, 2016
• End date: August 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: José Pedro Rino
• Grantee: Ary Rodrigues Ferreira Junior
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

The research's main objective is to establish and validate a protocol that allows, in a consistent way, the use of computational simulations as an aid for the study of the atomic and electronic structures of metallic glasses with the solid-state nuclear magnetic resonance (SS-NMR) spectroscopy. There is a great technological interest in the development of these materials, for which the atomic scale structural characterization still represents an obstacle for the optimization of their production and processing techniques. In this context, the SS-NMR spectroscopy has been a promising tool. However, due to the interactions between nuclear spins and conduction electrons spins as well as the amorphous nature of these alloys, the use of computational simulations is necessary to establish unambiguous connections between the peaks observed in the spectra and the underlying local structure. The validation of the theoretical approach will be made using experimental data from the literature. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

FERREIRA, ARY R.. Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population. PHYSICAL REVIEW MATERIALS, v. 4, n. 11, NOV 9 2020. (16/12319-0)

FERREIRA, ARY R.. DFT-GIPAW Al-27 NMR Simulations for Intermetallics: Accuracy Issues and Magnetic Screening Mechanisms. Journal of Physical Chemistry C, v. 123, n. 14, p. 9371-9381, APR 11 2019. (16/12319-0)

FERREIRA, ARY R.; RINO, JOSE P.. On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR. SCIENTIFIC REPORTS, v. 7, AUG 24 2017. (16/12319-0, 13/07793-6)