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Molecular Dynamics Study of Thermodynamics and Structure of Liquid Sodium under Pressure
Author(s) -
Polukhin V. A.,
Bratkovskii A. M.,
Vaks V. G.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221300105
Subject(s) - thermodynamics , molecular dynamics , universality (dynamical systems) , radial distribution function , crystallization , chemistry , structure factor , physics , crystallography , computational chemistry , condensed matter physics
By the molecular dynamics method using 864 atoms the structural and thermodynamic properties of liquid Na are calculated for two states on the melting curve, which correspond to compressions u = 0 and u ≈ 20%. The radial distribution function g (r), structure factor S ( k ), energy U , and pressure p are found. Both, g ( r ) and S ( k ) are similar in the two states and differ mainly in a simple compression of all the scales. This similarity is in agreement with the hypothesis of the existence of the “crystallization criterion”, the universality of the short‐range order on the melting curves for simple liquids. A comparison with the Pereus‐Yevick (PY) approximation for S ( k ) shows that at u = 0 S PY ( k ) is close to S MD ( k ) and to the experiment, while at u ≈ 0.2 S PY ( k ) and S MD ( k ) diverge sharply, which is, apparently, due to the decreasing of the accuracy of the PY approximation at considerable values of u .