First-principles molecular dynamics trajectory of hydrous ringwoodite at 20 GPa and 2000 K

Description

This data contains the raw data supporting the findings of the research article titled “Hydration Mechanism of Ringwoodite at High Pressure.” The data include first-principles molecular dynamics trajectories of hydrous ringwoodite simulated at 20 GPa and 2000 K, representing mantle transition-zone conditions. The dataset records atomic positions as a function of time for Mg, Si, O, and H atoms and captures dynamic processes such as proton dissociation and migration, hydrogen incorporation into the crystal lattice, and Mg²⁺ migration associated with transient vacancy formation at the water–mineral interface. The data provided herein enable full reproduction of the structural analyses, trajectory-based interpretations, and conclusions presented in the associated manuscript. This dataset is intended to facilitate reproducibility and further investigation of water incorporation mechanisms, cation mobility, and hydration-related properties of ringwoodite under high-pressure, high-temperature conditions.

Institutions

• University of Saskatchewan

  SK, Saskatoon

Categories

Funders

• Natural Sciences and Engineering Research Council of Canada

  Ontario, Canada

Licence