Molecular dynamics simulation of entropy and surface tension for grain boundary of α-Fe

The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper, the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of entropy to surface tension of grain boundary can be ignored.

Thermodynamic model of helium and hydrogen co-implanted silicon surface layer splitting

A thermodynamic model of the evolution of microcracks in silicon caused by helium and hydrogen co-implantation during annealing was studied. The crack growth rate relies on the amount of helium atoms and hydrogen molecules present. Here, the crack radius was studied as a function of annealing time and temperature, and compared with experimental results. The mean crack radius was found to be proportional to the annealing temperature and the helium and hydrogen implanted fluence. The gas desorption should be considered during annealing process. (C) 2009 Elsevier B.V. All rights reserved.

Synthesis and surface characteristics of zirconia and modified zirconia: Performance of CO hydrogenation

ZrO2-A and ZrO2-B catalysts were prepared by two different coprecipitation methods and their performance of CO hydrogenation was studied. The results indicated that ZrO2 and Li-, Pd- and Mn-modified ZrO2 catalysts exhibited good selectivity and high STY to higher alcohols. The surface characteristics of ZrO2-A and ZrO2-B samples were investigated by means of BET, NH3-TPD, XRD and UV Raman technique. The tetragonal zirconia on the surface region of ZrO2-A and Li-Pd-Mn/ZrO2-A catalysts may be responsible for the high selectivity towards ethanol, while the monoclinic zirconia on the surface of ZrO2-B and Li-Pd-Mn/ZrO2-B catalysts may be crucial to the high isobutanol selectivity.

Phase transformation in the surface region of zirconia and doped zirconia detected by UV Raman spectroscopy

The phase evolution of yttrium oxide and lanthanum oxide doped zirconia (Y2O3-ZrO2 and La2O3-ZrO2, respectively) from their tetragonal to monoclinic phase has been studied using UV Raman spectroscopy, visible Raman spectroscopy and XRD. UV Raman spectroscopy is found to be more sensitive at the surface region while visible Raman spectroscopy and XRD mainly give the bulk information. For Y2O3-ZrO2 and La2O3-ZrO2, the transformation of the bulk phase from the tetragonal to the monoclinic is significantly retarded by the presence of yttrium oxide and lanthanum oxide. However, the tetragonal phase in the surface region is difficult to stabilize, particularly when the stabilizer's content is low. The phase in the surface region can be more effectively stabilized by lanthanum oxide than yttrium oxide even though zirconia seemed to provide more enrichment in the surface region of the La2O3-ZrO2 sample than the Y2O3-ZrO2 sample, based on XPS analysis. The surface structural tension and the enrichment of the ZrO2, component in the surface region of ZrO2-Y2O3 and ZrO2-La2O3 might be the reasons for the striking difference between the phase change in the surface region and the bulk. Accordingly, the stabilized tetragonal surface region can significantly prevent the phase transition from developing into the bulk when the stabilizer's content is high.

Temperature Dependence of Surface Composition and Morphology in Polymer Blend Film

Thin films of poly(methyl methacrylate) (PMMA) and poly(styrene-ran-acrylonitrile) (SAN) blend can phase separate upon heating to above its critical temperature. Temperature dependence of the surface composition and morphology in the blend thin film upon thermal treatment was studied using in situ X-ray photoelectron spectroscopy (XPS) and in situ atomic force microscopy (AFM). It was found that in addition to phase separation, the blend component preferentially diffused to and aggregated at the surface of the blend film, leading to the variation of surface composition with temperature. At 185 degrees C, above the critical temperature, the amounts of PMMA and SAN phases were comparable.