[HTML][HTML] Computational experiments of metal corrosion studies: a review
This review article underscores the critical role of Density Functional Theory (DFT) in the
prediction of corrosion defect structures based on specific chemical compositions. By …
prediction of corrosion defect structures based on specific chemical compositions. By …
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 …
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 …
Molecular dynamics study on the initial oxidation behavior of FeCr alloys in supercritical H2O and supercritical CO2 with O2
T Guo, C He, Z Liang, Q Zhao - The Journal of Supercritical Fluids, 2024 - Elsevier
The initial oxidation behavior of Fe10Cr and Fe20Cr alloys in supercritical H 2 O and
supercritical CO 2 with O 2 at 650℃ is investigated by molecular dynamics. O 2 has the …
supercritical CO 2 with O 2 at 650℃ is investigated by molecular dynamics. O 2 has the …
Atomistic model of an oxide film in contact with a liquid metal coolant: defects concentrations and chemical potentials of dissolved Fe–O
The paper considers a prototype atomistic model of an oxide film with a wüstite structure in
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
Atomistic insights into stress corrosion cracking of α-Fe in supercritical water: The coupling effect of hydrogen embrittlement and intergranular corrosion
Mechanistically understanding stress corrosion cracking (SCC) of Fe-based alloy under
extremely high-temperature and high-pressure conditions is a key challenge for designing …
extremely high-temperature and high-pressure conditions is a key challenge for designing …
Confinement assembly of a novel Nb2O5&ZnIn2S4 photoanode and its highly efficient and sensitive photoelectrochemical cathodic protection performance
L Wei, W Li, ZJ Wang, W Liu, C Zhu, F Liu… - Chemical Engineering …, 2023 - Elsevier
Constructing a metal-oxides based type Ⅱ heterojunction owning both controllable
topography and well matched energy band remains urgent for photoelectrochemical …
topography and well matched energy band remains urgent for photoelectrochemical …
An improved meta-heuristic algorithm for developing high-quality ReaxFF force fields of Fe/Ni transition metals and alloys
M Shi, X Jiang, Y Hu, L Ling, X Wang - Computational Materials Science, 2023 - Elsevier
A reliable and transferable reactive force field (ReaxFF) is necessary for ReaxFF molecular
dynamic simulations to study physical and chemical interactions of interest. The …
dynamic simulations to study physical and chemical interactions of interest. The …
Corrosion behaviors of iron in a supercritical CO2 environment: a molecular dynamics study
H Guo, Y Wang, L Tan, Z Lu, L Bai - Journal of Materials Science, 2023 - Springer
Corrosion caused by supercritical CO2 can cause serious damage to equipment. This study
investigates the corrosion behaviors of iron in supercritical CO2 by molecular dynamics …
investigates the corrosion behaviors of iron in supercritical CO2 by molecular dynamics …