Abstract Structure, composition and surface properties dictate corrosion resistance in any
given environment. The degrees of freedom in alloy design are too numerous in emerging …

The utility of density functional theory (DFT) for modeling in materials science and
engineering with a focus on corrosion, is broadly introduced, along with an introduction to …

Theoretical models predicting the corrosion behavior of magnesium (Mg) alloys often
require some empirical parameters that are obtained from experiments. Here, we develop a …

The electrochemical corrosion of Ti surfaces is significantly affected by O adsorption, yet the
underlying mechanisms remain unexplored. Herein, density functional theory calculations …

A density functional theory investigation of the process of dissolution of Ni and Cr adatoms
from model Ni–Cr (111) alloy surfaces is presented, both in vacuum and with explicit water …

Oxide metallurgy technology can improve the microstructure of a coarse-grained heat-
affected zone (CGHAZ) but introduces extra inclusions. Local corrosion behavior of the …

Fe oxide or Fe0-based materials display weak removal capacity for Pb (II), especially in the
presence of Cd (II), and the electronic-scale mechanisms are not reported. In this study …

Abstract The oxidation of Fe-Cr alloy surfaces was performed by reactive molecular
dynamics (MD) simulations. The results shown that the addition of Cr caused a slow internal …

The expressions of two important kinetic parameters (chemical activation energy of
electrode reaction and absolute potential of equilibrium state) that determine the reaction …

Acidic dissolution of ferritic stainless steels is simulated using the ab initio based Monte
Carlo technique. This approach aims to reach a better understanding of the effect of alloying …