Thermoelectric phenomena at grain boundaries

Analytical expressions for a temperature jump and electric potential difference that arise when current passes through a grain boundary are derived. The electron flow (current) through the boundary and the current-induced heat flux are assumed to be given. The kinetic equation in the τ approximation for electrons and the Maxwell equation for an electric field are used. The dependence of the temperature jump and potential difference factors on the chemical potential is studied.     

Positron trapping at grain boundaries

A simple model is developed for the trapping of positrons at grain boundaries. It is shown that there is a linear relationship between any linear annihilation parameter and the inverse grain size. An effective grain boundary width is defined, which depends on the positron diffusion length and on the strength of the grain boundary for positrons. The effect of detrapping on this effective width is also considered. The model is tested by using the experimental results available in the literature.     

Solute segregation at grain boundaries

This feature article summarizes the present art and science of grain boundary segregation from the viewpoint of the authors activities in this field. In the part on equilibrium segregation, fundamental effects on grain boundary segregation are discussed such as the nature of the solute/matrix binary system, presence of additional elements, temperature, grain boundary orientation and type of interface. In addition, the predictive capabilities of grain boundary segregation diagrams are outlined. The present models of segregation kinetics are reviewed and discussed in connection with recent experiments. The last part of the paper is focussed on the most important consequences of grain boundary segregation, i.e., grain boundary cohesion and fracture.     

Superheating and induced melting at semiconductor interfaces

We present ab initio density-functional simulations of the state of several semiconductor surfaces at temperatures near the bulk melting temperatures. We find that the solid-liquid phase-transition temperature at the surface can be altered via a microscopic (single-monolayer) coating with a different lattice-matched semiconducting material. Our results show that a single-monolayer GaAs coating on a Ge(110) surface above the Ge melting temperature can dramatically reduce the diffusion coefficient of the germanium atoms, going so far as to prevent melting of the bulk layers on the 10 ps time scale. In contrast, a single-monolayer coating of Ge on a GaAs(110) surface introduces defects into the bulk and induces melting of the top layer of GaAs atoms 300 K below the GaAs melting point. To our knowledge, these calculations represent the first ab initio investigation of the superheating and induced melting phenomena.     

Liquid nucleation at superheated grain boundaries

Grain boundaries with relatively low energies can be superheated above the melting temperature and eventually melt by heterogeneous nucleation of liquid droplets. We propose a thermodynamic model of this process based on the sharp-interface approximation with a disjoining potential. The distinct feature of the model is its ability to predict the shape and size of the critical nucleus by using a variational approach. The model reduces to the classical nucleation theory in the limit of large nuclei but is more general and remains valid for small nuclei. Contrary to the classical nucleation theory, the model predicts the existence of a critical temperature of superheating and offers a simple formula for its calculation. The model is tested against molecular dynamic simulations in which liquid nuclei at a superheated boundary were obtained by an adiabatic trapping procedure. The simulation results demonstrate a reassuring consistency with the model.     

Helium trapping at dislocations,precipitates and grain boundaries

Helium bubble formation was observed in austenitic stainless steels by transmission electron microscopy following implantation of 30 to 1000 appm helium at room temperature and annealing at 700 to 800°C. Helium bubble distributions at dislocations and at various grain boundaries and precipitates were studied. It was found that interfacial dislocations play a dominant role in bubble nucleation at grain and interphase boundaries but not at Tic-matrix interfaces. Particularly high trapping of helium was observed at Tic precipitate-matrix interfaces which is attributed to an inhomogeneous ripening mechanism.     

Partial melting at interfaces and graln boundaries for high-strain-rate superplastic materials

The present paper describes partial melting at matrix/reinforcement interfaces and grain boundaries for high-strain-rate superplastic metallic materials. It is suggested from the mechanical testing results that partial melting is associated with the deformation mechanisms of the high-strain-rate superplasticity. DSC measurements and TEM observations reveal that solute additions are segregated at the interfaces and grain boundaries, so that partial melting occurs at elevated temperatures. This supports the concept of the accommodation helper mechanisms such as the accommodation by a liquid phase. However, when a liquid phase is continuous and thick, intergranular decohesion is caused at liquid interfaces and grain boundaries. Therefore a discontinuous and thin liquid phase is required both to play a vital roll as an accommodation helper and to limit intergranular decohesion.     

Nature of the band discontinuities at semiconductor heterojunction interfaces

A clear correlation was found between experimental heterojunction valence-band discontinuities locally measured by photoemission spectroscopy and the LCAO results of the Harrison model. In particular, we found that the theoretical discontinuities are accurate within 0.1–0.15 eV for lattice-matched interfaces. Empirical corrections for the bond-length difference in lattice-mismatched interfaces generally improve the agreement between theory and experiment.     

有机半导体异质界面电荷传输解析模型研究

有机半导体多层薄膜器件的性质很大程度上由有机-有机界面的传输性质所决定，但是现有的关于有机-有机界面的分析模型很难适用于实际器件的模拟.以Miller-Abrahams跳跃传导理论为基础，充分考虑有机-有机界面和金属-有机界面性质的不同，建立了一个新的描述有机-有机异质界面电荷传输的解析模型.结果表明有机异质界面的载流子传输不仅取决于界面的肖特基势垒，而且还取决于界面附近两边的电场强度和载流子浓度.此模型可用于有机半导体多层薄膜器件的电流密度、电场分布和载流子浓度分布的自洽计算. 关键词： 有机半导体 界面 载流子传输