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The electronic properties of the TiS3 monolayer and the effects of strains on the electronic structure of TiS3 are investigated by using first-principles methods. The simulated results show that TiS3 monolayer is a semiconductor with direct band gap of 1.06 eV, which is in accord with experimental value. TiS3 is prone to deform along a direction. Band gaps, valence band maximum, and conduction band minimum exhibit different responses to the impact of strains along different directions. Interestingly, the direct band gap of TiS3 is converted to be indirect when compressive strain along b axis reaches 6%. Moreover, the electron and hole effective mass along different directions is insentitivity to tensile strains. However, the effective mass manifests strong anisotropy when TiS3 exposes in-plane b-axial and uniaxial compressive strains. It is of profound significance for understanding the stress regulation of electronic structure of TiS3 in depth. [ABSTRACT FROM AUTHOR]

Abstract: The structure of Fe80Si10B10 alloy melt was investigated by ab initio molecular dynamic simulation from the local atomic environments. It presents that Fe80Si10B10 alloy can be considered as the combination of B-centered prism-like clusters and bcc-like Fe-Si solid solution. The poor glass-forming ability of the alloy has been investigated and can be attributed to the bcc-like environment around Si atoms and the relative high content of pure Fe clusters. [Copyright &y& Elsevier]

The correlation between microstructure and magnetic properties of Fe73.5Cu1Nb3Si15.5B7 alloy annealed at 360°C–620°C has been investigated. The best static and dynamic soft magnetic properties have been obtained after annealing at 500°C and 550°C for 1 h, respectively. The dependence of annealing temperature on coercivity has shown three magnetic hardenings for the studied alloys annealed at 460°C, 530°C and 620°C, respectively. And the plot of core loss as a function of annealing temperature manifests a peak at 530°C, and this peak increases with increasing magnetic induction at low frequencies. This effect can probably be attributed to the precipitation of a new phase. [ABSTRACT FROM AUTHOR]

The structural, magnetic, and electronic properties of Fe 82 Si 4 B 10 P 4 metallic glass were systemically investigated by theoretical simulations. Strong atomic interaction between Fe and metalloid atoms can be observed, while the direct metalloid-metalloid atomic bonds are rare due to the solute-solute avoidance effect. The calculated value of saturation magnetic flux density (B S ) is ~1.65 T, approaching to experimental result, which is contributed by not only the electron exchange between Fe and metalloid atoms, but also the p-d orbital hybridization of Fe atoms. Moreover, Fe atoms with neighboring P atom behaving larger magnetic moments reveals the important role of P element for promoting the B S value. The potential correlation between magnetic behaviors and the local atomic packing in this study sheds some light on the structural origin of the soft magnetic properties and, thereby the theoretical guidance for the development of new soft-magnetic metallic glasses.