Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

Abstract

Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms.

Defect‐Induced Effects in Nanomaterials

“…V. Shaposhnikov et al simulated ab initio electronic properties of heterostructures composed of two monolayers of MoS 2 , WS 2 , WSe 2 and MoSe 2 with an emphasis to the stacking peculiarities and an influence of point defects in their lattices. E. Kotomin and coworkers made first principles simulations on migration paths of oxygen interstitials and their impact on the F‐centers in magnesium aluminate spinel as well as on the Y and O solute atom interaction in small clusters within the bcc iron lattice. N. Aghoutane et al investigated in the framework of the effective mass theory and by using a variational method with a robust trial wave function the influence of hydrostatic pressure combined with the size effect on the behavior of the exciton in 2D GaN/AlN quantum disks.…”