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Structure, elastic moduli and thermodynamics of sodium and potassium at ultra-high pressures | | M.I.Katsnelson
; G.V.Sinko
; N.A.Smirnov
; A.V. Trefilov
; K.Yu.Khromov
; | | Date: |
14 Dec 1999 | | Journal: | Phys. Rev. B, 61 (2000) 14420 | | Subject: | Materials Science | cond-mat.mtrl-sci | | Affiliation: | Institute of Metal Physics, Federal Nuclear Center Institute of Technical Physics, Russian Research Center Kurchatov Institute | | Abstract: | 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. | | Source: | arXiv, cond-mat/9912245 | | Services: | Forum | Review | PDF | Favorites | |
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