Structure, elastic moduli and thermodynamics of sodium and potassium at ultra-high pressures

Details Structure, elastic moduli and thermodynamics of sodium and potassium at ultra-high pressures Structure, elastic moduli and thermodynamics of sodium and potassium at ultra-high pressures

1999-12-14

arxiv.org/abs/cond-mat/9912245v2

Phys. Rev. B, 61 (2000) 14420

Physics

Condensed Matter

Materials Science

4 pages, 7 Postscript figures, Revtex, extended version, to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.61.14420

The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the density functional method provides a precision description of the equation of state for Na, which can be used for the calibration of pressure scale. It is established that the close-packed structures and BCC structure are not energetically advantageous at high enough compressions. Sharply non-monotonous pressure dependences of elastic moduli for Na and K are predicted and melting temperatures at high pressures are estimated from various melting criteria. The phase diagram of K is calculated and found to be in good agreement with experiment.

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