Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study.

Context: Bi-containing free-cutting steel has consistently attracted attention in the field of materials processing. The molecular dynamics (MD) simulations were used to investigate the impact of bismuth (Bi) nanoparticles on the internal structural evolution and mechanical properties of single-crystal Fe during the rolling process. The influence of varying rolling depths in the presence of nanoparticles is also examined.

First-principles study of LiFePO modified by graphene and defective graphene oxide.

The energy stability and electronic structural of graphene and defective graphene oxide (GO) parallel to the surface of LiFePO (010) were theoretically investigated by using first-principles density functional theory calculations within the DFT + U framework. The calculated formation energy shows that GO coating on the surface of LiFePO (010) is energetically favorable and has higher bond strength compared to graphene. The calculation of the electronic structure indicates that the emergence of band in-gap states originates from graphene coating, with adsorbed O atoms contributing significantly above the Fermi level.