Open AccessPhase coexistence of Yukawa liquid and bcc crystal by the Kofke integration method and a two phase approach
Author(s) -
V. V. Reshetniak,
O. B. Reshetniak,
А. Н. Филиппов
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1787/1/012056
Subject(s) - yukawa potential , dimensionless quantity , thermodynamics , phase (matter) , crystal (programming language) , work (physics) , phase transition , line (geometry) , crystallization , materials science , statistical physics , physics , mathematics , quantum mechanics , computer science , geometry , programming language
The present work is devoted to the investigation of the melting line of the body centered cubic Yukawa crystal. Two different methods were applied: numerical integration of the Clapeyron–Clausius equation by Kofke algorithm and study of a equilibrium two-phase system, containing the both liquid and crystal phases. The values of the widely used in practice empirical phase transition criteria were calculated on the melting line. During the melting and crystallization the density of the Yukawa ensemble changes abruptly, which makes it impossible to obtain the self-similar solution of the equations of motion of the particles. As a result, using of a couple of dimensionless parameters lead to errors when calculating the melting line. However results of this paper show that these errors are comparable with the density change, which is less than 3% in the selected range of parameters.