The initial wet oxidation process on Fe-Cr alloy surface: Insights from ReaxFF molecular dynamic simulations

Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics

“…Over the past few years, several improved force fields for iron have been reported. − Here, the impact of six different reactive force fields on the prediction of liquid iron oxide properties will be investigated, including those of Aryanpour et al (ReaxFF2010-ox and ReaxFF2010-full), Zou and van Duin (ReaxFF2012), Shin et al (ReaxFF2015), Islam et al (ReaxFF2016), and Huang et al (ReaxFF2022). Each ReaxFF parameter set was trained and used for a specific application: The ReaxFF reactive force field, developed by Aryanpour et al, is widely used to simulate the oxidation of Fe with either water or oxygen.…”

Atomistic Insights into Bias-Induced Oxidation on Passivated Silicon Surface Through Reaxff Md Simulation

“…It not only offers irreplaceable advantages in elucidating bonding interaction, chemical composition and atomic dynamics behaviours, but also saves the computational cost when using first-principles methods [6,10,11]. This method has been successfully applied in the studies of surface oxidation [12][13][14][15][16][17][18][19][20], chemical mechanical polishing [21][22][23][24][25][26], nanoscale contact and tribology [27][28][29]. In the study of nanoelectrode lithography, Hasan et al [30,31] used ReaxFF MD simulation to investigate the bias-induced oxidation mechanism and its dependence on electric field, humidity, and crystallographic orientation.…”