相关论文: Oxygen-dislocation interaction in titanium from fi…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
In their interesting study (Ref. [1]) Hu et al have shown that for a simple "harmonium" solid model the slip-induced motion of surface atoms is close to critically damped. This result is in fact well known from studies of vibrational…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $\beta$-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration…
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,…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
Along with high strength, plasticity is what makes metals so widely usable in our material world. Both strength and plasticity properties of a metal are defined by the motion of dislocations - line defects in the crystal lattice that divide…
We develop the theory for stick-slip motion in ultra-thin liquid films confined between two moving atomically-flat surfaces. Our model is based on hydrodynamic equation for the flow coupled to the dynamic order parameter field describing…
As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry…
Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides…
The ATLAS Collaboration recently reported strong modifications of dijet properties in heavy ion collisions. In this work, we discuss to what extent these first data constrain already the microscopic mechanism underlying jet quenching.…
Dislocation assemblies exhibit a jamming or yielding transition at a critical external shear stress value $\sigma=\sigma_c$. Nevertheless the nature of this transition has not been ascertained. Here we study the heterogeneous and collective…
Electron transport properties of titanium nanowires were experimentally studied. Below the effective diameter $\lesssim$ 50 nm all samples demonstrated a pronounced broadening of the $R(T)$ dependencies, which cannot be accounted for…
We report microscale friction experiments for diamond/metal and diamond/silica contacts under gigapascal contact pressures. Using a new nanoprobe technique which has sufficient dynamic range of force and stiffness, we demonstrate the…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
Colloidal spheres with a partial platinum surface coating perform auto-phoretic motion when suspended in hydrogen peroxide solution. We present a theoretical analysis of the self-propulsion velocity of these particles using a continuum…
We consider analytically and numerically head-on collision between two self-propelled drops. Each drop is driven by chemical reactions that produce or consume the concentration isotropically. The isotropic distribution of the concentration…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
We investigate the optical and quantum mechanical properties of a charged spinless particle confined in a two-dimensional quantum ring under the simultaneous influence of a spiral dislocation and an external magnetic field. The dislocation…