Related papers: A pseudo-binary interdiffusion study in the beta-N…
The origin of the superior high-temperature strength of {\gamma}-TiAl with high Nb addition remains highly controversial, largely due to the unclear role of Nb atoms. Using large-scale hybrid Monte Carlo and molecular dynamics simulations…
Many chemical reactions can be formulated in terms of particle diffusion in a complex energy landscape. Transition path theory (TPT) is a theoretical framework for describing the direct (reaction) pathways from reactant to product states…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…
We consider the Nernst effect in the underdoped regime of the cuprate high temperature superconductors within the d-density wave (DDW) model of the pseudogap phase. By a combination of analytical and numerical arguments, we show that there…
Using first principles electronic structure calculations we screen nine elements for their potential to retard oxygen diffusion through poly-crystalline Pt (p-Pt) films. We determine that O diffuses preferentially as interstitial along Pt…
We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically…
The late growth stages and the post-growth diffusion of crystalline organic thin films have been investigated for 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) on Ag(111), a model system in organic epitaxy. In situ x-ray measurements…
High-temperature superconductivity in iron-arsenic materials (pnictides) near an antiferromagnetic phase raises the possibility of spin-fluctuation-mediated pairing. However, the interplay between antiferromagnetic fluctuations and…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Alkali metal $\beta$/$\beta^{\prime\prime}$ aluminas are among the fastest ionic conductors, yet little is understood about the role of defects in the ion transport mechanism. Here, we use density functional theory (DFT) to investigate the…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
Neutron scattering experiments have recently been performed in the superconducting state of UPt3 to determine the structure of the vortex lattice. The data show anomalous field dependence of the aspect ratio of the unit cell in the B phase.…
We investigate superconductivity in a two-dimensional material described by a two-band heavy-fermion model, where hybridization between a dispersive band and a flat band introduces a quasi-flat dispersion to the otherwise localized…
Interdiffusion studies conducted in group IVB, VB and VIB metal-silicon systems are discussed in detail to show a pattern in the change of diffusion coefficients with the change in the atomic number of the refractory metal (M) component.…
In this work we investigate the process of iron nitride (Fe-N) phase formation using 2 at.% Al or 2 at.% Ti as additives. The samples were prepared with a magnetron sputtering technique using different amount of nitrogen during the…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…
Neutron irradiation tends to promote disorder in ordered alloys through the action of the thermal spikes that it generates, while simultaneously introducing point defects and defect clusters. As they migrate, these point defects will…