A. Ehsani, S Bodaghi, H Mohammad Shiri, H Mostaanzadeh, M Hadi,
Volume 13, Issue 3 (9-2016)
Abstract
In this study, an organic compound inhibitor, namely N-benzyl-N-(4-chlorophenyl)-1H-tetrazole-5-amine (NBTA), was synthesized and the role of this inhibitor for corrosion protection of stainless steel (SS) exposed to 0.5 M H2SO4 was investigated using electrochemical, and quantum analysis. By taking advantage of potentiodynamic polarization, the inhibitory action of NBTA was found to be mainly mixed type with dominant anodic inhibition. The effectiveness of the inhibitor was also indicated using electrochemical impedance spectroscopy (EIS). Moreover, to provide further insight into the mechanism of inhibition, quantum chemical calculations of the inhibitor were performed. The adsorption of NBTA onto the SS surface followed the Langmuir adsorption model with the free energy of adsorption ΔG0ads of of -7.88 kJ mol-1. Quantum chemical calculations were employed to give further insight into the mechanism of inhibition action of NBTA.
Mohammad Abdullah Al Asad, Hasan Ridoy, Md. Shuzon Ali, Mst. Jeba Maimuna,
Volume 21, Issue 0 (3-2024)
Abstract
Perovskite materials have accumulated considerable attention in recent years for their exceptional electro-optical properties, creating them rising candidates for various uses in the fields of photovoltaics, light-emitting devices, and beyond. Among these perovskite materials, CsPbI3 stands out as a notable example due to its remarkable stability, tunable bandgap, and efficient light-emitting properties. The crystal structure, composition, and introductory properties of CsPbI3 perovskite using density functional theorem (DFT) being focused. In detailed exploration of Electronic property, Elastic property, Optical property, Population analysis, and shedding light on the unique attributes of this material highlighted this study. To do above computation we have used CASTEP in Material Studio.
Seyed Farzad Dehghaniyan, Shahriar Sharafi,
Volume 21, Issue 2 (6-2024)
Abstract
Mechanical alloying was employed to synthesize a nanostructured alloy with the chemical formula of (Fe80Ni20)1-xCrx (x= 0, 4). The microstructural and magnetic properties of the samples were investigated using scanning electron microscopy (SEM), X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), and a vibrating sample magnetometer (VSM). Additionally, theoretical calculations were performed using density functional theory (DFT) under the generalized gradient approximation (GGA). Simulations have demonstrated that an appropriate quantity of chromium (Cr) can dissolve within the BCC-Fe (Ni) structure, resulting in a favorable enhancement of the magnetic moment of the lattice. The XRD results indicated that after 96 hours of milling, Fe (Ni) and Fe (Ni, Cr) with a body-centered cubic (BCC) structure were formed. With increasing milling time, the grain size decreased while the microstrain increased. The saturation magnetization (Ms) of Fe80Ni20 composition increased up to 32 hours of milling, but further milling (up to 96 h) resulted in a decrease in the saturation magnetization However, for the (Fe80Ni20)96Cr4 powders, milling up to 64 h caused a reduction in Ms. The coercivity (Hc) trend was different and increased with longer milling times (up to 96 h) for both compositions.
