Use of computational simulations of NMR spectral parameters as an aid for the char...
| Full text | |
| Author(s): |
Ferreira, Ary R.
;
Rino, Jose P.
Total Authors: 2
|
| Document type: | Journal article |
| Source: | SCIENTIFIC REPORTS; v. 7, AUG 24 2017. |
| Web of Science Citations: | 0 |
| Abstract | |
Solid-state nuclear magnetic resonance (ssNMR) experimental Al-27 metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short-and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments. (AU) | |
| FAPESP's process: | 16/12319-0 - Use of computational simulations of NMR spectral parameters as an aid for the characterization of metallic glasses |
| Grantee: | Ary Rodrigues Ferreira Junior |
| Support type: | Scholarships in Brazil - Post-Doctorate |
| FAPESP's process: | 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass |
| Grantee: | Edgar Dutra Zanotto |
| Support type: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |