Nonmetal-metal transition in metal–molten-salt solutions

Abstract

The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to study the nonmetal-metal transition in two different metal-molten-salt solutions, K x ͑KCl͒ 1Ϫx and Na x ͑NaBr͒ 1Ϫx . As the excess metal concentration is increased the electronic density becomes delocalized and percolating conducting paths are formed, making a significant dc electrical conductivity possible. This marks the onset of the metallic regime. By calculating several electronic and structural properties, remarkable differences between the two solutions are observed. The anomalous behavior of Na x ͑NaBr͒ 1Ϫx , typical of all the Na-NaX solutions, is found to be related to the strong attractive interaction between the sodium ions and the excess electrons. ͓S0163-1829͑96͒01519-6͔

Stability of LiF Crystal in the Warm Dense Matter State

“…The modelling of the nonmetal-metal transition in metal-molten-salt solutions [9,10] as well as the electrical conductivity calculations of warm dense Al [11,12], Cu [13], Au [14] and water [15] showed good agreement with the experimental data.…”

Transport and optical properties of warm dense aluminum in the two-temperature regime: Ab initio calculation and semiempirical approximation

“…7b) cases. It should be mentioned that at T e < 20 kK the first factor in (35) is almost constant, and all the changes in the thermal conductivity may be described by the reduced expression: This reduced expression is simply the Drude model in the form (28). As before the term βt i in the denominator is due to the electron-phonon collisions, the term t 2 e -due to the electron-electron ones.…”

“…The coefficient C is smaller or equal than the coefficient B in expression (28). This difference is introduced to take into account the probably different influences of the electronelectron collisions on thermal conductivity and electrical conductivity 38 .…”

“…Expressions (28) and (29), with electron-electron collision term neglected, ensure the validity of the Wiedemann-Franz law in the form:…”

“…This method was started in papers [27][28][29] and followed by well-known works [30][31][32] . Since that time the method was applied to the wide variety of materials [33][34][35][36][37] .…”