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Thermochemical models have been used in the past to constrain the deep oxygen abundance in the gas and ice giant planets from tropospheric CO spectroscopic measurements. Knowing the oxygen abundance of these planets is a key to better…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
High stability and oxygen permeability are two prominent requirements for the oxygen transport membrane candidates used as industrialization. Herein, we report several composite membranes based on…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
This paper presents a computationally efficient method for the optimal design of silica aerogel porous material systems, balancing thermal insulation performance with mechanical stability under stress concentrations. The proposed approach…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
A comprehensive literature review on recently rediscovered Co- and/or CoNi-based superalloys, strengthened by the {\gamma}' phase, revealed a relationship between the configurational entropy of the system and the {\gamma}' solvus…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
A known issue for future nuclear reactors is helium accumulation inside the steel structure materials, responsible for structural issues such as embrittlement and cracking. One possible solution is using new types of reinforced steel, such…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
$Aims$: We revisit with new augmented accuracy the theoretical dynamics of basic isotope exchange reactions involved in the $^{12}$C/$^{13}$C, $^{16}$O/$^{18}$O, and $^{14}$N/$^{15}$N balance because these reactions have already been…
In the era of JWST, with its unprecedented sensitivity and spectral resolution, infrared spectral surveys have revealed a rich inventory of ices, including complex organic molecules (COMs), in young stellar objects (YSOs). However, robust…
Ternary transition metal nitride coatings are promising for many applications as they can offer improved hardness and oxidation resistance compared to binary counterparts. A common challenge in the deposition of functional nitride thin…
Rare earth barium copper oxide (REBCO) coated conductor has emerged as one of the high Tc superconductors suitable for future ultrahigh field superconducting magnet applications. In the design and fabrication of such ultrahigh field REBCO…
Amorphous complexions have recently been demonstrated to simultaneously enhance the ductility and stability of certain nanocrystalline alloys. In this study, three quinary alloys (Cu-Zr-Hf-Mo-Nb, Cu-Zr-Hf-Nb-Ti, and Cu-Zr-Hf-Mo-W) are…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
Oxygen transport membranes(OTMs)have provided great opportunities in the last decades but are suffering from the trade-off effect between stability and oxygen permeability. Here, we report a group of new planar dual-phase mixed…
Exploiting the first measurements of the same ion species in O+O collisons at RHIC and LHC, we propose an experimentally accessible observable to distinguish whether collective behaviour builds up through a hydrodynamic expansion of a…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…