相关论文: Atomistic modeling of diffusion processes at Al(Si…

We studied self-diffusion of small 2D Ni islands (consisting of up to 10 atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II) method with an improved pattern-recognition scheme that allows inclusion of both fcc…

A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…

A simple fluid, described by point-like particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance Lz apart for densities inside the vapor-liquid coexistence…

Simulations of Al thin film sputter depositions rely on accurate plasma and surface interaction models. Establishing the latter commonly requires a higher level of abstraction and means to dismiss the fundamental atomic fidelity. Previous…

Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…

The temporal evolution of ordered gamma prime (L12)-precipitates precipitating in a disordered gamma(f.c.c.) matrix is studied in extensive detail for a Ni-12.5 Al at.% alloy aged at 823 K (550 oC), for times ranging from 0.08 to 4096 h.…

An investigation of the effect of surface diffusion in random deposition model is made by analytical methods and reasoning. For any given site, the extent to which a particle can diffuse is decided by the morphology in the immediate…

Using the plane wave pseudopotential method we performed density functional theory calculations on the stability of steps and self-diffusion processes on Ag(100). Our calculated step formation energies show that the {111}-faceted step is…

The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…

A significant deviation from the Debye model of rotational diffusion in the dynamics of orientational degrees of freedom in an equimolar mixture of ellipsoids of revolution and spheres is found to begin precisely at a temperature at which…

We present systematic investigations on the shock responses of nanoporous aluminum (np-Al) by nonequilibrium molecular dynamics simulations. The dislocation nucleation sites are found to concentrate in low latitude region near the equator…

To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…

Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…

Alkali diffusion is a first-order control for microstructure and compositional evolution of feldspar during cooling from high temperatures of primary magmatic or metamorphic crystallization, and knowledge of the respective diffusion…

The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…

A theoretical investigation of the microscopic mechanisms provided the transient enhanced diffusion of boron atoms during rapid thermal annealing of silicon substrates doped by high fluence ion implantation was carried out. To compare the…

We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…

We study a reaction-diffusion process that involves two species of atoms, immobile and diffusing. We assume that initially only immobile atoms, uniformly distributed throughout the entire space, are present. Diffusing atoms are injected at…

Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…

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…