Review of progress in calculation and simulation of high-temperature oxidation
High-temperature oxidation can precipitate chemical and mechanical degradations in
materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms …
materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms …
Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys
Corrosion is a serious problem, which reduces the efficiency and lifespan of various
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …
[HTML][HTML] Corrosion and oxidation on iron surfaces in chloride contaminated electrolytes: Insights from ReaxFF molecular dynamic simulations
F Shen, G Liu, C Liu, Y Zhang, L Yang - Journal of Materials Research and …, 2024 - Elsevier
A reactive force field for the Fe/Cl system has been developed and the force field was
applied to analyze the corrosion process of iron (Fe) in solutions containing chloride ions …
applied to analyze the corrosion process of iron (Fe) in solutions containing chloride ions …
Unveiling the intricacies of steel corrosion induced by chloride: Insights from reactive molecular dynamics simulation
F Shen, M Li, G Liu, ACT van Duin, Y Zhang - Construction and Building …, 2024 - Elsevier
Corrosion of reinforcing steels induced by chloride has long been a focal point of research,
yet the atomic behavior and mechanism is not fully understood. In present study, we …
yet the atomic behavior and mechanism is not fully understood. In present study, we …
Molecular dynamics, thermodynamics and experimental studies on the corrosion mechanism of T92 and TP347H steels in high-pressure CO2 and H2O at 600° C
The corrosion mechanisms of T92 and TP347H heat-resistance steels in high-temperature
and high-pressure (HTHP) CO 2 and H 2 O environments were investigated by molecular …
and high-pressure (HTHP) CO 2 and H 2 O environments were investigated by molecular …
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field
Waterside anti-corrosion of Fe-based alloys is one of the great challenges for supercritical
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
Characterization and simulation studies on the corrosion products of HR230 and 740 H alloys in CO2 with 7% H2O environment at 1000℃
T Guo, Z Liang, Q Zhao - Corrosion Science, 2023 - Elsevier
The corrosion behavior of HR230 and 740 H alloys in CO 2 with 7% H 2 O environment at
1000℃ were investigated. Some TiO 2 oxides and Al 2 O 3 internal oxides were observed …
1000℃ were investigated. Some TiO 2 oxides and Al 2 O 3 internal oxides were observed …
Effect of Fe–O ReaxFF on liquid iron oxide properties derived from reactive molecular dynamics
As iron powder nowadays attracts research attention as a carbon-free, circular energy
carrier, molecular dynamics (MD) simulations can be used to better understand the …
carrier, molecular dynamics (MD) simulations can be used to better understand the …
Ferromagnetic–Antiferromagnetic Coupling in Gas‐Phase Synthesized M (Fe, Co, and Ni)–Cr Nanoparticles for Next‐Generation Magnetic Applications
M Bohra, S Giaremis, A Ks, S Mathioudaki… - Advanced …, 2024 - Wiley Online Library
Combining ferromagnetic–antiferromagnetic materials in nanoalloys (ie, nanoparticles, NPs,
containing more than one element) can create a diverse landscape of potential electronic …
containing more than one element) can create a diverse landscape of potential electronic …
[HTML][HTML] Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation
The study investigated the bias-induced oxidation through ReaxFF molecular dynamics
simulations in order to bridge the knowledge gaps in the understanding of physical …
simulations in order to bridge the knowledge gaps in the understanding of physical …