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High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…
We present an investigation of the phase diagram of cholesteric liquid crystals within the framework of Landau - de Gennes theory. The free energy is modified to incorporate all three Frank elastic constants and to allow for a temperature…
Using ab initio methods we have investigated the fluorination of graphene and find that different stoichiometric phases can be formed without a nucleation barrier, with the complete "2D-Teflon" CF phase being thermodynamically most stable.…
X-ray diffraction indicates that the structure of the recently discovered room temperature carbonaceous sulfur hydride (C-S-H) superconductor is derived from previously established van der Waals compounds found in the H$_2$S-H$_2$ and…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
We report the experimental study of the structural transition of a stable complex plasma crystal to a solid-liquid phase coexistence by the controlled adjustment of the confinement potential, while keeping all other parameters constant. The…
We present a comprehensive study of synthesis, structure analysis, transport and thermodynamic properties of the C14 Laves phase Ta(Fe1-xVx)2. Our measurements confirm the appearance of spin-density wave (SDW) order within a dome-like…
We report on doping dependencies of structural parameters and superconducting transition temperatures in the solid solution (Ba1-xKx)Fe2As2. As the main effect of doping on the crystal structure, we find linear decreasing As-Fe-As bond…
Chemical looping water splitting systems operate at relatively high temperatures (450-800 degree C) to produce, purify, or store hydrogen by the cyclic reduction and oxidation (redox) of a solid oxygen carrier. Therefore, to improve…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…
We investigate the role of ligand states in the electronic properties of CaFe2As2 using high-resolution hard x-ray photoemission spectroscopy (HAXPES) at different sample temperatures. Experimental results indicate that the binding energy…
A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…
The interfacial stiffness of structure II cyclopentane hydrate in cyclopentane liquid has been measured by the Capillary Wave Fluctuation (CWF) method for an equilibrated system with temperature of T=280K and pressure of P~20bar, close to…
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
This work presents a consistent formulation of the structural phase-field-crystal model of substitutional binary alloys that allows for the description phases of unequal densities, a key feature in solidification. We further develop the…
In this work, the stability of the insulating phase of the 1D chiral Kondo lattice model is studied at half-filling, within the framework of self-consistent variational theory. It is found that arbitrarily small interaction would drive the…
When solid-state redox-driven phase transformations are associated with mass loss, vacancies are produced that develop into pores. These pores can influence the kinetics of certain redox and phase transformation steps. We investigated the…