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Full-Text Articles in Physical Sciences and Mathematics
Dissolution Of Alumina In Cryolite Melts: A Conceptual Dft Study, Ali̇met Sema Özen, Zehra Akdeni̇z
Dissolution Of Alumina In Cryolite Melts: A Conceptual Dft Study, Ali̇met Sema Özen, Zehra Akdeni̇z
Turkish Journal of Physics
Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on Conceptual DFT such as global hardness, $\eta$, global softness, $S$, fukui functions, $f$, and local softness, $s$. Hard and Soft Acids and Bases (HSAB) Principle was applied for identifying clusters that are most likely to interact with alumina, Al$_2$O$_3$. Local reactivity descriptors were employed to predict the most probable regions of interaction within the cluster.
Density Functional Theory Of Cubic Zirconia And 6-15 Mol% Doped Yttria-Stabilized Zirconia: Structural And Mechanical Properties, Berna Akgenç, Tahi̇r Çağin
Density Functional Theory Of Cubic Zirconia And 6-15 Mol% Doped Yttria-Stabilized Zirconia: Structural And Mechanical Properties, Berna Akgenç, Tahi̇r Çağin
Turkish Journal of Physics
Results of ab-initio density-functional theory calculations within the generalized gradient approximation (GGA-PBE) of structural and mechanical properties of cubic zirconia and yttria-stabilized zirconia (YSZ) with yttria (Y$_{2}$O$_{3})$ concentrations of 6.67, 10.34, and 14.28 mol% are reported. It is found that the calculated structural and mechanical parameters of all considered structures are highly consistent with the existing experimental data and the other theoretical values. The doping concentration of yttria-stabilized zirconia has critical importance in ionic conductivity and stabilization of high temperature down to room temperature. The lattice parameter and cell volume linearly decrease with increases in doping concentration. Moreover, the effects …
A Computational Study On The Interaction Between O$_{2}$ And Pristine And Ge-Doped Aluminum Phosphide Nanotubes, Mahdi Rezaei Sameti, Alireza Kazemi
A Computational Study On The Interaction Between O$_{2}$ And Pristine And Ge-Doped Aluminum Phosphide Nanotubes, Mahdi Rezaei Sameti, Alireza Kazemi
Turkish Journal of Physics
In this research the interaction between oxygen molecules and the outside and inside surfaces of pristine and Ge-doped (4,4) armchair and (6,0) zigzag models of aluminum phosphide nanotubes (AlPNTs) was systematically investigated using density function theory. Structural parameters, adsorption energy, quantum parameters, HOMO/LUMO orbitals, and nuclear quadrupole resonance (NQR) parameters were calculated for all models of AlPNTs. The aim of this work was to investigate the effects of Ge doping and O$_{2}$ adsorption on the electrical and structural parameters of (4,4) armchair and (8,0) zigzag models of AlPNTs. The results revealed that adsorption energies for all models were negative with …
Theoretical Investigations Of Pt_3x (X = Al, Sc, Hf, Zr) Ground State, Adewumi Isaac Popoola, Lesley Heath Chown, Lesley Alison Cornish
Theoretical Investigations Of Pt_3x (X = Al, Sc, Hf, Zr) Ground State, Adewumi Isaac Popoola, Lesley Heath Chown, Lesley Alison Cornish
Turkish Journal of Physics
The electronic structure of Pt_3X compounds showed that Pt_3Hf and Pt_3Zr were more stable for the D0_{24} structure, rather than L1_2. The compound Pt_3Al was predicted to be the hardest and most ductile, but not with the L1_2 structure at ground state. The density of states showed that Pt_3Hf, Pt_3Zr, and Pt_3Al can be stabilized to the L1_2 phase with suitable element addition. All calculations were done within the density functional theory framework.