Atomic-scale structure of α-FeOOH containing chromium by anomalous X-ray scattering coupled with reverse Monte Carlo simulation

Atomic-scale Structure of Ferric Oxyhydroxide Formed from Fe–Si Alloy in Aqueous Solutions Containing Different Salts

“…The realistic atomic-scale structures of g-FeOOH particles were determined by fitting the experimental interference functions with those calculated using statistical optimization; in this optimization, the atomic positions were changed from the initial configurations in an ideal structure by the RMC simulation technique. [13][14][15][24][25][26][27] In this simulation, the supercells of gFeOOH were determined with dimensions of 3.756 nmϫ 3.870 nmϫ3.684 nm in order to ensure that the crystal was composed of a sufficient number of atoms for computational accuracy. The simulation was accomplished with initial configurations of 4 320 atoms (1 440 for iron and 2 880 for oxygen) positioned in the supercell of g-FeOOH.…”

“…[13][14][15]21,22) However, the anions in corrosion products such as carbonates, silicates, and sulfates are composed of relatively light elements that cannot be easily identified by X-ray scattering. Thus, the application of the AXS measurement with synchrotron radiations is limited to some extent.…”

“…It is possible that the atomicscale structures of ferric oxyhydroxides are correlated with their morphology and stability. 13,14) It is reported that some elements strongly affect the formation and atomic-scale structures of ferric oxyhydroxides. [15][16][17][18][19][20][21][22][23] Therefore, the influence of cations and anions on the atomic-scale structures of ferric oxyhydroxides formed by iron-based alloys and steel under various environments are strongly required in order to understand the relation between the atomic-scale structures and corrosion process.…”

Atomic-Scale Structure and Morphology of Ferric Oxyhydroxides Formed by Corrosion of an Iron–Silicon Alloy

“…The structural analysis showed that the linkages of FeO 6 octahedral units are influenced by the incorporation of foreign cations and anions during the formation of ferric oxyhydroxides. 10) On the other hand, as anions are mainly composed of relatively light elements, the quantitative X-ray structural analysis along with other spectroscopic methods is effective in the atomicscale structure of corrosion products.…”

“…9) As the linkages of the octahedral units are correlated with the morphology and stability of ferric oxyhydroxides, the influences of foreign cations and anions on the atomic-scale structure of ferric oxyhydroxides have been focused. [10][11][12][13] Thus, it is required that the influence of foreign ions on the atomic-scale structures of corrosion products formed on the surface of iron-based alloys or steel is clarified.…”