On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR.

ABSTRACT: Solid-state nuclear magnetic resonance (ssNMR) experimental ²⁷Al 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 s

SUBMITTER: Ferreira AR 

PROVIDER: S-EPMC5571217 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature