Direct imaging of heteroatom dopants in catalytic carbon nano-onions

Direct visualization of dopant atom configuration in carbon nano-onions provides structure–property link to catalytic activity.

General Approach to Diffusion under a Stress in Metals and Interstitial Alloys

One of the main aims of our work is to obtain general equations for the diffusion fluxes under strain that give the possibility for using these equations at low temperatures, as in this case the strain influence on the diffusion fluxes is manifested in maximal degree. Our approach takes into consideration that the strains can alter the surrounding atom configuration near the jumping atom and consequently the local magnitude of the activation barrier and a rate of atom jumps. The approach is derived under assumptions that the total energy depends on the pair distances only and the attempt frequencies are the same for all jumps. The rates of atom jumps in different directions define the flux density of the defects. Now we take into account that the strain tensor is different at the saddle point and at the rest atom position, that differentiates our approach from previous ones. As a result, general equations for the vacancy fluxes and impurity fluxes are obtained for fcc and bcc metals. These equations differ significantly from those obtained earlier.

Vacancy Diffusion under a Stress and Kinetic of Nanovoid Growth in Cubic Metals

Elastic fields, generating by defects of the structure, influence the diffusion processes. It leads to the alteration of the phase transformation kinetic. One of the chief aims of our work is to obtain general equations for the diffusion fluxes under strain that give the possibility for using these equations at low temperatures, as in this case the strain influence on the diffusion fluxes is manifested in maximal degree. Our approach takes into consideration, that the strains can alter the surrounding atom configuration near the jumping one and consequently the local magnitude of the activation barrier and a rate of atom jump. The rates of atom jumps in different directions define the flux density of the vacancies. Now we take into account, that strain values are different in the saddle point and in the rest atom position, in differ from our consideration that was done by us earlier. As a result in the development of our approach the general equations for the vacancy fluxes are obtained for fcc and bcc metals. In our paper we discuss the main features of the theory of diffusion under stress and its applications. In particular we examine how elastic stress, arising from nanovoids, influence the diffusion vacancy fluxes and the growth rate of voids in metals.

The Abnormal Viscosity Variation Behavior of Melt Bi

The viscosity-temperature curve of Bi melt showed that the viscosity values deceased with the increase of temperature. However, the discontinuous changing pattern took place on the viscosity curve. Viscosity of Bi melt can be divided into three parts as high temperature zone, moderate temperature zone and low temperature zone according to its change rate with temperature. The temperature ranges of the abnormal viscosity change were about 400~430°C and 610~640°C. With the DSC analysis, the abnormal phenomenon was explored from the microscopic structure viewpoint. It was assumed that the change from inhomogeneous atom configuration to homogeneous one led to the discontinuous variation, which is related to the bond transformation with the increase of temperature in melt Bi.

Calculation of Atom Configuration and Characteristic of Vacancy in bcc Lattice of α-Fe

This work is devoted to the simulation of atom configurations in bcc metals near the point defect using the molecular static method. The values of migration and formation volumes are very sensitive to the atomic structure in the vicinity of a defect, which makes it necessary to consider a large number of atoms in the computation cell and to take into account an elastic matrix around the cell. We have developed the new model taking into consideration these factors. It allows defining the “fine structure” of displacement atoms near the point defect. The atoms of third zone were embedded in an elastic continuum. The displacement of each atom embedded in an elastic continuum was defined as the first and the second terms in solution of elastic equation. In the framework of this model we calculated the formation and migration energies and volumes of defect. Also we take into consideration that the energy of system (in particular the system with defect) depends on the external pressure. This dependence gives an addition to the values of migration and formation volumes.

Molecular Dynamics Analyses on Microscopic Contact Angle: Effect of Wall Atom Configuration

Boiling or condensing phenomena of liquid on the solid surface is greatly affected by the wetting condition of the liquid to the solid. Although the contact angle is one of the most important parameter to represent the wetting condition, the behavior of the contact angle is not understood well, especially in the dynamic condition. In this study we made molecular dynamics simulations to investigate the microscopic contact angle behavior under several conditions on the numerical density of the wall atoms. In the analyses, when the number density of the wall is lower, the changing rate of the dynamics contact angles for the variation of ΔV was higher than those for the case where the wall density is higher. This is mainly due to the crystallization of the fluid near the wall and subsequent decrease in the slip between the fluid and the wall. The analyses also show that the static contact angle decreases with increase in the number density of the wall. This was mainly induced by the increase in the number density of the wall itself.

Nonequilibrium Carrier Dynamics Studied in Er, O-Codoped GaAs by Pump-Probe Reflection Technique

Carrier dynamics in Er,O-codoped GaAs (GaAs:Er,O) have been systematically investigated by means of a pump and probe reflection technique with a mode-locked Ti:sapphire laser. In GaAs:Er,O, it has been found that the codoping produces a single atom configuration (Er-20 configuration) as an Er atom located at the Ga sublattice with two adjacent O atoms together with two As atoms, resulting in extremely strong Er luminescence. Time-resolved reflectivity of GaAs:Er,O exhibited an abrupt increase in amplitude, followed by a steep decrease to negative in less than 1 ps and then a gradual increase in approximately 100 ps. The steep decrease is due to bandgap renormalization. The gradual increase in reflectivity depended strongly on Er concentration, indicating that a trap induced by Er and O codoping plays an important role in dynamics of nonequilibrium carriers in GaAs:Er,O.