Abstract
The melting curve of cI16 sodium at high pressure is investigated extensively by means of Lindemann melting criterion and ab initio molecular dynamics simulations. Different from previous theoretical results, our results show that the melting point of cI16 sodium decreases with increasing pressure. It is found that the elastic constant softening plays an important role and results in a negative-slope Lindemann melting curve of cI16 sodium. The melting mechanism is different from that of f.c.c. sodium reported in previous work, that the Peierls-like liquid transition is the origin of negative-slope melting curve. Electronic structure analysis shows that more electrons in liquid sodium localize in the voids of lattice just like in its solid state, the exclusionary effect of atomic cores on valence electrons in the liquid still takes effect.
Published Version
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