A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching.

ABSTRACT: The Earth's transition zone, at depths of 410-660 km, while being composed of nominally anhydrous magnesium silicate minerals, may be subject to significant hydration. Little is known about the mechanism of hydration, despite the vital role this plays in the physical and chemical properties of the mantle, leading to a need for improved structural characterization. Here we present an ab initio random structure searching (AIRSS) investigation of semihydrous (1.65 wt % H₂O) and fully hydrous (3.3 wt % H₂O) wadsleyite. Following the AIRSS process, k-means clustering was used to select sets of structures with duplicates removed, which were then subjected to further geometry optimization with tighter constraints prior to NMR calculations. Semihydrous models identify a groun

SUBMITTER: McKay D 

PROVIDER: S-EPMC6385078 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature