Dielectric—metal structural phase transition in alkali halide crystals under conditions of extremely high pressures

Abstract

The dielectric-metal structural phase transition in alkali halide metals under conditions of extremely high pressures is studied using the method of electron density functional (MDF). The values of metallization pressure are calculated for both infinite crystals and nano-size samples. The dimensional dependence of metallization pressure is revealed, namely, the dependence of the value of phase transition pressure on the initial size of crystal.

Unexpected Stable Stoichiometries of Sodium Chlorides

“…Metallization of NaCl is generally expected to occur at several hundred GPa, although the existing estimates vary by several times (10)(11)(12)(13)(14): the simplest estimate based on the Herzfeld criterion (11) is 300 GPa, whereas DFT calculations (14) suggest 584 GPa and predict several ultrahigh-pressure structural transitions within the composition NaCl.…”