Quasi In-Situ Study of Microstructure in a Laser Powder Bed Fusion Martensitic Stainless Steel

This study explores the evolution of solidification microstructure of a laser powder bed fusion (L-PBF) martensitic stainless steel during solution annealing and aging. Quasi in-situ experiments using electron backscatter diffraction (EBSD) revealed that the finer, more equiaxed microstructure below the melt pool was susceptible to...

Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters

Experimental evidence shows that hydroxylated metal ions are often produced during cluster synthesis by atmospheric pressure spark ablation. In this work, we predict the ground state equilibrium structures of AgOkHm± clusters (k and m = 1–4), which are readily produced when spark ablating Ag, using the coupled cluster with singles and doubles ...

Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study

The density functional theory (DFT) framework was used to investigate the intermolecular interactions between cyanogen chloride (CNCl) pollutant gas molecule with pristine boron nitride nanotubes (BNNT), Al-doped boron nitride nanotubes (BNAlNT), and carbon boron nitride nanotubes (BC₂NNT). The geometric structures of the resulting...

Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to capture and preferably remove them from ambient air. In this work, we investigate the intermolecular interaction between the pollutants such as CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ gases with the Zn...

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH₄, CO, CO₂, NO, NO₂, SO₂, as well as H₂O and Ag_n (n = 1-22) or Au_n (n = 1-20) atomic clusters. The optimized geometries of all the systems...

Lowest electronic states of neutral and ionic LiN

We have investigated the potential energy curves (PECs) of the LiN heteronuclear diatomic molecule, including its ionic species LiN⁺ and LiN⁻, using explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations in conjunction with the correlation consistent quintuple-𝜁 basis set. The effect of core...

Silicon Carbide Based Nanotubes as a Sensing Material for Gaseous H₂SiCl₂

The ability of carbon- and silicon-based nanotubes, including pure carbon, silicon carbide, and Ge-doped silicon carbide nanotubes (CNT, SiCNT, SiCGeNT, respectively), for sensing highly toxic dichlorosilane (H2SiCl2) are investigated using quantum chemistry calculations. The intermolecular interactions between the sensing material and the gas...

On the bending of MS1-P20 hybrid steels additively manufactured using laser powder bed fusion

Maraging steel (MS1)-tool steel (P20) bimetals additively manufactured using the laser powder bed fusion technique were studied under different heat treatment cycles and loading conditions. The hardening of P20 and aging of MS1 were performed sequentially on the hybrid samples. The interfacial characteristics and microstructural evolution of...

Microstructural Evolution in Additively Manufactured Fe-Cr-Ni Maraging Stainless Steel

In this work, the effect of heating rate on the phase transformation temperatures was investigated using dilatometry analysis. Continuous heating and isothermal holding above Ac₃ temperature on microstructural evolutions in additively manufactured (AM) parts of Fe-Cr-Ni maraging stainless steel were studied. The microstructural...

Effect of Al- And Ga-doping on the adsorption of H₂SiCl₂ onto the outer surface of boron nitride nanotube: A DFT study

There is a compelling reason to design cost-effective sensors to detect and measure harmful molecules such as dichlorosilane (H₂SiCl₂) in the air. In this work, density functional theory (DFT) has been used to study the nature of the intermolecular interactions between the H₂SiCl₂ gas molecule with...

Theoretical investigation of X₁₂O₁₂ (X = Be, Mg, and Ca) in sensing CH₂N₂: A DFT study

The feasibility of detecting diazomethane (CH₂N₂) in the gas phase by adsorption onto the exterior surface of inorganic-based X₁₂O₁₂ (where X can be Be, Mg, or Ca) nanocages is investigated here using DFT. All the structures, including those of the pristine CH₂N₂ and of the...

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and...