- 含量:
- 99.7
- 外观:
- 白色
- 包装:
- 25公斤
The proposed short-range potential derived parameters are primarily used for room temperature data within a feasible time range. We propose this model. Reparameterization of data involving new experimentally measured phonon dispersion and transition phases is in progress but the current task is to find methods of comparable quality to previous ones and alternatives to the semiclassical methods (see examples r. and). We note that the original interatomic interaction potential is modified by the short-range forces between ions, but this only slightly changes the computational physical properties, taking into account the low stability of the basic thermodynamic testing stage. It is shown that the calculated lattice enthalpy can be treated as a function of pressure, consistent with observations and assumptions. Assuming that the enthalpy difference between the two phases is small, below the transition pressure the most stable is wurtzite and above the transition pressure (here the calculated pressure is reached not shown in the figure) the most stable is rock salt. By investigation over the entire pressure range, the wurtzite structure remains stable or at least metastable within the space group symmetry limit, while the halite structure collapses at pressures of . as observed in the point-two degenerate virtual phonon mode. Regarding the metastable structure, sphalerite is slightly lower than wurtzite while the enthalpy of the thermodynamic test phase at zero pressure is closest to that of wurtzite under pressure and deviates from the value of wurtzite under pressure. The final enthalpy is always high. Our calculations prove that the hexagonal structure is unstable and we find a typical model that corresponds to buckling hexagonal layers. The overall stability of the wurtzite structure has many important applications. Tables 1 and 2 compare the calculated and experimentally observed properties of zinc oxide under low temperature and pressure. The protocol to determine the validity of the semiclassical model we employed to investigate point defects, surface morphology, catalysis, ZnO and nanostructures all of which are now summarized. Our study of the effects of temperature on computational physics performance will be reported elsewhere.
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