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(KCl)(1-x) and Na(NaBr)(1-x). 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 metallic regime. By calculating several electronic and structural properties, remarkable differences between the two solutions are observed. The anomalous behavior of Na(NaBr)(1-x), typical of all the Na-NaY solutions, is found to be related to the strong attractive interaction between the sodium ions and the excess electrons.
Nonmetal-metal transition in metal-molten-salt solutions
SILVESTRELLI, PIER LUIGI;
1996
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(KCl)(1-x) and Na(NaBr)(1-x). 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 metallic regime. By calculating several electronic and structural properties, remarkable differences between the two solutions are observed. The anomalous behavior of Na(NaBr)(1-x), typical of all the Na-NaY solutions, is found to be related to the strong attractive interaction between the sodium ions and the excess electrons.
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