Related papers: Interactions between Oxygen Interstitial and <a>-T…
The remarkable mechanical properties of high entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution energies of dilute carbon interstitial atoms…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be…
The onset of frictional motion at the interface between two distinct bodies in contact is characterized by the propagation of dynamic rupture fronts. We combine friction experiments and numerical simulations to study the properties of these…
Magnetic atoms in a thin layer have repulsive interactions when their magnetic moments are aligned perpendicular to the layer. We show experimentally and theoretically how this can suppress dipolar relaxation, the dominant loss process in…
Alloying by addition of oxygen interstitials during additive manufacturing provides new routes to strengthen and toughen metals and alloys. The underlying mechanisms by which such interstitial atoms lead to enhanced properties remain,…
We report a direct observation of the microscopic origin of the bipolar resistive switching behavior in nanoscale titanium oxide films. Through a high-resolution transmission electron microscopy, an analytical TEM technique using…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
The viscoplastic deformation (creep) of crystalline materials under constant stress involves the motion of a large number of interacting dislocations. Analytical methods and sophisticated `dislocation-dynamics' simulations have proved very…
We analyze an advanced two-spring model with an ultra-low effective tip mass to predict nontrivial and physically rich 'fine structure' in the atomic stick-slip motion in Friction Force Microscopy (FFM) experiments. We demonstrate that this…
In studies of dynamical systems, helium atoms scatter coherently from an ensemble of adsorbates as they diffuse on the surface. The results give information on the co-operative behaviour of interacting adsorbates and thus include the…
The dynamics of a one-dimensional two-component Fermi gas in the presence of a quasi-periodic optical lattice (OL) is investigated by means of a Density Functional Theory approach. Inspired by the protocol implemented in recent cold-atom…
A spin-orbital superexchange Hamiltonian in a Mott insulator with $t_{2g}$ orbital degeneracy is investigated. More specifically, we focus on a spin ferromagnetic state of the model and study a collective behavior of orbital angular…
Clays and micas are receiving attention as materials that, in their atomically thin form, could allow for novel proton conductive, ion selective, osmotic power generation, or solvent filtration membranes. The interest arises from the…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
We report the first ab initio density-functional study of <111> screw dislocations cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to…