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Structure and Migration Mechanisms of Oxygen Interstitial Defects in β-Ga₂O₃
Gallium oxide (β-Ga₂O₃) has emerged as a promising material for next-generation electronic applications, including power devices and photodetectors. However, the presence of crystal defects, particularly oxygen interstitials (Oi), can significantly […]
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Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces
Column-like (a) and plate-like (b) morphologies for ice Ih crystals. If the growth along the basal surface direction is faster than that along the prism1 surface direction, the crystal morphology […]
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Mechanism of Fe(II) Chemisorption on Hematite(001) Revealed by Reactive Neural Network Potential Molecular Dynamics
This paper investigates the behaviour of Fe(II) in solution and at the aqueous interface of hematite. By employing traditional molecular dynamics methods, such as umbrella sampling, in conjunction with machine […]