First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd

Figure 1

In the calculated internal energy of Mg as a function of k-points grid size, the cutoff energy, and lattice constants, respectively. (a) The analogous dependence on the density of k-points mesh (energy cutoff of 600 eV is used for all points). (b) The dependence of internal energy on the cutoff energy (Monk-Pack sampling is applied to all points). The energy converges well when the k-point mesh size and the cutoff energy are beyond and 300 eV, respectively. In our calculation, we choose the Monkhorst-Pack sampling and the energy cutoff of 600 eV for Mg. (c) The equilibrium lattice parameters for Mg and are 3.193 and 1.627 , which is determined from the corresponding minimum value of the internal energy\enleadertwodots.

(a)

(b)

(c)