Optimized lattice constants and atomic positions were calculated at room and high pressure, as well as, the respective electronic structures.
The critical particle size increases by 40%, when bulk material properties calculated at room temperature are used and the oxide layer is assumed to be in a crystalline form.
Figure 2 The QW width dependence of the hole τ capture (squares) and τ cross (stars) calculated at room temperature.
The electronic conductivities for the electrode materials and their corresponding delithiated phases were calculated at room temperature and are listed in Table 5.
The ionic conductivity value was calculated at room temperature according to Eq. (2), from the intercept of the curve with real axis and the total ionic transference number was calculated from plots of the polarization current versus time with the Eq. (3).
The grain boundary (Rgb), the grain resistance (Rg), and the capacitance of grain and grain boundary (Cgb and Cg) were calculated at room temperature by analyzing the data using the nonlinear least square fitting routine and are presented in Table 3.
The area shrinkage % = (A0 − A T )/A0 × 100, where A0 and A T are the initial projected area of the ash pellet and area after each interval of temperature 'T' , respectively, were calculated from room temperature to final temperature of each run.
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To calculate my room for manoeuvre, I worked out how badly the portfolio would suffer from a really catastrophic reversal, like a 15% deterioration in every position in the portfolio.
