Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations

S Assouli and H Jabraoui and T El Hafi and O Bajjou and A Kotri and M Mazroui and Y Lachtioui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122623 (2023).

DOI: 10.1016/j.jnoncrysol.2023.122623

In this study, we investigate Fe metallic glass under pressures from 0 to 20 GPa and cooling rates of 5 x 1012 to 1014 K/s using molecular dynamics (MD) simulations with an embedded-atom potential (EAM). Increasing pressure enhances brittleness, indicating a higher barrier energy for the glass transition. Higher pressures narrow the glass transition region, resulting in a shorter relaxation range. At pressures above 10 GPa, especially with a cooling rate of 5 x 1012 K/s, crystal nucleation is promoted, and short-range order strengthens, primarily body-centered cubic structure (bcc) clusters. Certain pressure-cooling rate combinations show significant increments. Pressure affects density and interatomic distance, while cooling rate changes have minimal effects.

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