Predicted High Thermoelectric Performance of Quasi-Two-Dimensional Compound GeAs Using First-Principles Calculations

The electronic structure of binary quasi-two-dimensional GeAs is investigated using first-principles calculations, and it is found that the anisotropic structure of the layered compound GeAs brings about the anisotropy of the transport properties. Meanwhile, the band structure of GeAs exhibits a relatively large dispersion near the valence-band maximum in the Z –V direction while it is rather flat in the Z –Γ direction, which is highly desirable for good thermoelectric performance. The calculated partial charge density distribution also reveals that GeAs possesses anisotropic electrical conductivity. Based on the semi-classical Boltzmann transport theory, the anisotropic transport properties are observed, and the optimal doping concentrations are estimated. The temperature dependence transport properties of p-type GeAs are compared with the experimental data in good agreement, and the theoretical figure-of-merit ZT has been predicted as well.

Structural Phase Transitions of ZnTe under High Pressure Using Experiments and Calculations

The pressure-induced structural transitions of ZnTe are investigated at pressures up to 59.2 GPa in a diamond anvil cell by using synchrotron powder x-ray diffraction method. A phase transition from the initial zinc blende （ZB, ZnTe-Ⅰ） structure to a cinnabar phase （ZnTe-Ⅱ） is observed at 9.6 GPa, followed by a high pressure orthorhombic phase （ZnTe-Ⅲ） with Cmcm symmetry at 12.1 GPa. The ZB, cinnabar （space group P3121）, Cmcm, P31 and rock salt structures of ZnTe are investigated by using density functional theory calculations. Based on the experiments and calculations, the ZnTe-Ⅱ phase is determined to have a cinnabar structure rather than a P3 1 symmetry.

High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations

High-pressure structural phase transitions in PbTe are investigated by means of the first principles total energy calculations within the generalized gradient approximation （GOAl and local density approximation CLDA） by using the density functional theory. First principle calculation shows that PbTe is stable with the NaCl-type （B1） structure under amSient conditions and transforms to the CsCl-type （B2） structure under high pressure via an intermediate phase. Two candidate structures of the intermediate phase, namely Prima and Cmcm, are chosen for total energy calculations and discussed. It indicates that the intermediate phase adopts the Pnma structure rather than the Cmcm structure, and lattice parameters of the Pnma phase calculated by using OGA and LDA are in consistent with experimental results.

Calculation of Neutral Particle Energy Spectra in Tokamak by Using the Monte Carlo Method

Neutral particle energy spectra in the HT-7 tokamak are calculated by using the Monte Carlo method. It can reproduce the spectra measured in experiment. Differences of neutral particle energy spectra in higher and lower electron density plasma are discussed. Results show that the ion temperature given by neutral particle energy spectra is lower than the real ion temperature, but the deviation is within 10% if the ion temperature is less than 800 eV and thecentral chord-averaged electron density does not exceed 3 ×1013 cm-3. But for ion temperature higher than 1000 eV at the central chord-averaged density limit up to 5 ×1013 cm-3, the neutral particle energy spectra can still give the ion temperature within 10% deviation.

An analytical method for quantitative estimation of the cytotoxicity of dental alloys using MTT assay,ICP analysis and effective cytotoxicity calculation

The two most important criteria for dental materials are their biofunctional and biocompatible endurance within the anticipated life-span of the dental restoration in the mouth. Biocompatibility relates mainly to the allergenicity and the toxicity of the material. To test the non-specific toxicity of dental materials, in vitro cell culture assays have been developed. For in vitro screening, such tests are recommended to check the cytotoxicity of dental materials (ISO 10993 5). Various studies have already been performed to quantitatively determine the cytotoxicity level of dental alloys. However, as long as only dental alloys and the cell culture technique are applied, it is not possible to determine which of the alloying elements cause the cytotoxicity. Therefore, an analytical method is needed. Wataha et al determined in 1991 the TC50 values of 9 metal cations of various dental casting alloys, using cell culture methods. Kapert et al reported in 1994 a complex in vitro test concept, where the ICP analysis (inductively coupled plasma emission spectroscopy) was introduced to measure the trace elements extracted from various alloys. Experimentelle Zahnheilkunde, Universitts ZMK Klinik Freiburg, Germany (Lü XY and Kappert HF) The aim of the present study was to find a relation between the ICP results, the TC50 value of metal cations, and the cytotoxicity of dental alloys. The cytotoxicity levels of various dental alloys and the TC50 values of 10 metal cations were established using the MTT assay, an effective cell culture of method. Then, the concentrations of the corrosively soluted metal cations in the extracts of the alloys were measured using the ICP method. From all these experimental results it was found that the relation between the effective cytotoxicity Z eff of an alloy, the concentrations C i of i th trace element and the TC50 values T Ci of the i th metal cation can approximately be expressed by Z eff =∑iC i2·T Ci . Two significant applications of this expression are a) The cytotoxicity of an alloy can be estimated by ICP analysis of the extract if the TC50 values of the trace elements are know. b) The cytotoxicity of a new-developed-alloy can be estimated in advance, according to the alloying components.