相关论文: Interactions between Oxygen Interstitial and <a>-T…
The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…
(Li,Al)-co-doped magnesium spinel (Li$_x$Mg$_{1-2x}$Al$_{2+x}$O$_4$) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. Interfaces with spinel electrodes, such as Li$_y$Mn$_2$O$_4$ and…
Grain boundaries (GBs) play a fundamental role in the strengthening mechanism of crystalline structures by acting as an impediment to dislocation motion. However, the presence of an aggressive environment such as hydrogen increases the…
Understanding the role of defects in oxide heterostructures is crucial for future materials control and functionalization. We hence study the impact of oxygen vacancies (OVs) at variable concentrations on orbital- and spin exchange in the…
A number of recent experiments exhibit electronic anisotropy in the iron pnictides, and there is a growing body of experimental evidence that its origin is related to orbital ordering in Fe d_{xz} and d_{yz} orbitals. We examine this…
Solid oxygen is a unique molecular crystal whose phase diagram is mostly imposed by magnetic ordering, i.e., each crystal phase has a specific magnetic structure. However, recent experiments showed that high-pressure $\delta$-phase is…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2<111>$ screw dislocations in binary tungsten-transition metal…
The process of anomalous transfer of interstitial atoms during impact deformation of the crystal surface is described theoretically. As shown that surface impact leads to the formation of a wave of inhomogeneous atomic displacements in the…
Traditional models of interfacial phonon scattering, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), take into account the bulk properties of the material surrounding the interface, but not the atomic structure…
We study ferromagnetism in a repulsively interacting two-component Fermi gas in a harmonic trap. Within a local density approximation, the two components phase-separate beyond a critical interaction strength, with one species having a…
Intermittent motion, called stick--slip, is a friction instability that commonly occurs during relative sliding of two elastic solids. In adhesive polymer contacts, where elasticity and interface adhesion are strongly coupled, stick--slip…
The contribution to the low frequency internal friction and the thermal conductivity due to optically vibrating edge dislocation dipoles is calculated within the modified Granato-Lucke string model. The results are compared with the recent…
Alkaline-earth atoms in their lowest triplet P_2 state are exceptionally long-lived and can be trapped magnetically. The nonspherical atomic structure leads to anisotropic long-range interactions between two metastable alkaline-earth atoms.…
Spin-orbit torques offer a promising mechanism for electrically controlling magnetization dynamics in nanoscale heterostructures. While spin-orbit torques occur predominately at interfaces, the physical mechanisms underlying these torques…
We investigate the effect of interchain repulsive interaction on the pairing symmetry competition in quasi-one-dimensional organic superconductors (TMTSF)$_2$X by applying random phase approximation and quantum Monte Carlo calculation to an…
The self-interaction force of dislocation curves in metals depends on the local arrangement of the atoms and on the nonlocal interaction between dislocation curve segments. While these nonlocal segment-segment interactions can be accurately…
Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The…
We use density-functional theory with the local-density approximation to study the structural and ferroelectric properties of SrTiO$_3$ under misfit strains. Both the antiferrodistortive (AFD) and ferroelectric (FE) instabilities are…
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…