相关论文: Impurity effects on the grain boundary cohesion in…

The influence of the interference of electron waves, which were scattered by single impurities, on nonlinear quantum conductance of metallic microconstrictions (as was recently investigated experimentally) is studied theoretically. The…

In this work, we investigate the dislocation-impurity interaction energies and their profiles for various \textit{3d} elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in and around $1/2\langle111\rangle$ screw dislocations in…

The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…

Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question of alloy is its surface segregation phenomenon. Many recent…

It is well known that the polarized continuum emission from magnetically aligned dust grains is determined to a large extent by local magnetic field structure. However, the observed significant anticorrelation between polarization fraction…

Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…

The nonlinear ballistic conductance of three-dimensional quantum microconstrictions, which contain magnetic impurities, is investigated. The nonlinear part of the conductance, which is due to the interaction of electrons with magnetic…

Many proposed and realized spintronic devices involve spin injection and accumulation at an interface between a ferromagnet and a non-magnetic material. We examine the electric field, voltage profile, charge distribution, spin fluxes, and…

Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…

Magnetic impurities affect the spectrum of excitations of a superconductor and thus influence its impedance. We concentrate on the dissipative part of the surface impedance. We investigate its dependence on frequency, the density and…

Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…

Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…

To investigate the barrier effect of grain boundaries on the propagation of avalanche-like plasticity at the atomic-scale, we perform three-dimensional molecular dynamics simulations by using simplified polycrystal models including…

Mg alloys are promising lightweight structural materials due to their low density and excellent mechanical properties. However, their limited formability and ductility necessitate improvements in these properties, specifically through…

Strengthening by grain refinement via the Hall-Petch mechanism and softening by nanograin formation via the inverse Hall-Petch mechanism have been the subject of argument for decades, particularly for ultrafine-grained materials. In this…

We study three structurally different states of nanocrystalline 316 steel and show that the state, where boundaries containing excess concentration of alloying elements are combined with mobile dislocations in grain interiors, allows…

Stabilization of grain structure is important for nanocrystalline alloys, and grain boundary segregation is a common approach to restrict coarsening. Doping can alter grain boundary structure, with high temperature states such as amorphous…

The effect of grain boundaries and wrinkles on the electrical properties of polycrystalline graphene is pronounced. Here we investigate the stitching between grains of polycrystalline graphene, specifically, overlapping of layers at the…

We present a first-principles computational study of cation-Se $\Sigma$3 (112) grain boundaries in CuGaSe$_2$. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic…

Radiation-induced segregation (RIS) and chemical redistribution in structural alloys can significantly degrade material performance, ultimately leading to failure. In this study, building on previous work by the authors [1], we investigate…