Related papers: Structural, elastic and thermal properties of ceme…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
Lead-free ba0.85ca0.15zr0.1ti0.9o3 (bczt) ceramic powders were synthesized using the sol-gel method. to achieve high-energy storage and large electrocaloric effect in bulk ceramics the ceramics thickness was reduced. dielectric,…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
Finite element method (FEM) modeling of the volumetric expansion phenomenon associated with the accumulation of irradiation was performed on rocks in a concrete for nuclear power plant. The FEM mesh of sandstone, tuff, and granite was…
Understanding microstructural evolution under extreme thermal conditions is essential for advancing metal additive manufacturing (AM). This work demonstrates the feasibility of employing micro-electro-mechanical system (MEMS) heating…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We study the Bose-Einstein condensation (BEC) for a system of $^7Li$ atoms, which have negative scattering length (attractive interaction), confined in a harmonic potential. Within the Bogoliubov and Popov approximations, we numerically…
The mechanical and thermal performance of high-entropy ceramics are critical to their use in extreme conditions. However, the vast composition space of high-entropy ceramic significantly hinders their development with desired mechanical and…
The structural and magnetic properties of Fe$_{1-x}$Ni$_x$~($x$ = 0.32, 0.36, 0.40, 0.50) alloys have been investigated using synchrotron based x-ray diffraction (XRD) technique with x-rays of wavelength 0.63658 \AA\ down to 50 K…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…
Main physical characteristics, crystal, magnetic and electronic structures, of cerium-based perovskites CeTmO3 [Tm3+ = Sc, Ti, V] are systematically investigated via the first-principles computations. Full-potential linear augmented…
A combined experimental and numerical study on the variation of the elastic properties of defective single-crystal diamond is presented for the first time, by comparing nano-indentation measurements on MeV-ion-implanted samples with…
The two most common polymorphs in industrial alite, $M_1$ and $M_3$, were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical properties and specific heat of both polymorphs. The…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…
BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from…