Copper content effects on passive film of modified 00Cr20Ni18Mo6CuN super austenitic stainless steels in acidic environment.

To provide a theoretical basis for the design of super austenitic stainless steel used in flue gas desulfurization environment, by changing the Cu content in 00Cr20Ni18Mo6CuN super austenitic stainless steel to explore the influence of Cu on its corrosion resistance, by electrochemical methods, XPS and first-principle computational simulations. The results show that Cu promotes the selective dissolution of Fe, Cr and Mo in stainless steel, and the copper content changes the proportion of compounds in the passive film, as well as its surface quality, resistance and defect density. The addition of one Cu atom increases the adsorption energy and work function of NH on CrO surface, reduces the charge transfer and hybridization.

Application of DFT Simulation to the Investigation of Hydrogen Embrittlement Mechanism and Design of High Strength Low Alloy Steel.

In this work, first-principles methods were performed to simulate interactions between hydrogen and common alloying elements of high strength low alloy (HSLA) steel. The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation.

Revealing the role of interfacial heterogeneous nucleation in the metastable thin film growth of rare-earth nickelate electronic transition materials.

Although rare-earth nickelates (ReNiO, Re ≠ La) exhibit abundant electronic phases and widely adjustable metal to insulator electronic transition properties, their practical electronic applications are largely impeded by their intrinsic meta-stability. Apart from elevating the oxygen reaction pressure, heterogeneous nucleation is expected to be an alternative strategy that enables the crystallization of ReNiO at low meta-stability. In this work, the respective roles of high oxygen pressure and heterogeneous interface in triggering ReNiO thin film growth in the metastable state are revealed.

Selective Growth of Stacking Fault Free ⟨100⟩ Nanowires on a Polycrystalline Substrate for Energy Conversion Application.

Cubic semiconductor nanowires grown along ⟨100⟩ directions have been reported to be promising for optoelectronics and energy conversion applications, owing to their pure zinc-blende structure without any stacking fault. But, until date, only limited success has been achieved in growing ⟨100⟩ oriented nanowires. Here we report the selective growth of stacking fault free ⟨100⟩ nanowires on a commercial transparent conductive polycrystalline fluorine-doped SnO (FTO) glass substrate via a simple and cost-effective chemical vapor deposition (CVD) method.

Prevention of Hydrogen Damage Using MoS₂ Coating on Iron Surface.

The prevention of hydrogen penetration into steels can effectively protect steels from hydrogen damage. In this study, we investigated the effect of a monolayer MoS₂ coating on hydrogen prevention using first-principles calculations. We found that monolayer MoS₂ can effectively inhibit the dissociative adsorption of hydrogen molecules on an Fe(111) surface by forming a S⁻H bond.

Effect of Cr-doping on the electronic structure and work function of α-FeO thin films.

We investigate the effect of Cr-doping on the properties of α-FeO(001) thin films with Fe termination using the local density approximation plus a Hubbard U correction. We find that both the doping site and concentration of Cr atoms dramatically affect the electronic structure and work function (W) of α-FeO films. The results demonstrate that it is most energetically favorable for Cr atoms to substitute the Fe atoms in the sub-surface of α-FeO thin films.

Strain Effect on Electronic Structure and Work Function in α-Fe₂O₃ Films.

We investigate the electronic structure and work function modulation of α-Fe₂O₃ films by strain based on the density functional method. We find that the band gap of clean α-Fe₂O₃ films is a function of the strain and is influenced significantly by the element termination on the surface. The and orbitals keep close to Fermi level and account for a pronounced narrowing band gap under compressive strain, while unoccupied ₂ orbitals from conduction band minimum draw nearer to Fermi level and are responsible for the pronounced narrowing band gap under tensile strain.