Structure, thermodynamic and surface properties of liquid metals investigated by Square well potential

24th Condensed Matter Days National Conference

Lalneihpuii, R.^1 ; Mishra, Raj Kumar^1

Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl

796004, India^1

关键词: Autocorrelation functions;    Coordination number;    Direct correlation functions;    Radial distribution functions;    Square-well potentials;    Statistical mechanical equation;    Structure factors;    X-ray scattering intensity;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/765/1/012012/pdf
DOI  :  10.1088/1742-6596/765/1/012012

来源: IOP

【 摘 要 】

The auto correlation function, S(k) (where k = 4π/λsinθ) and its Fourier component g(r) are important quantities characterizing the structure of a liquid. Experimentally these quantities have been determined using neutron or X-ray scattering intensities. Wertheim's solution of the fundamental statistical mechanical equation given by Percus and Yevick for hard spheres mixture is invoked with square well attractive part as a perturbation tail to evaluate the direct correlation function C(k) in momentum space through which structure factor, S(k) of liquid metals were derived. Radial distribution function, g(r) is obtained by Fourier analysis of computed S(k) from which the coordination numbers of ten liquid metals were computed. Surface tension of atomic liquids in terms of diffusion coefficient has been determined under square well interaction. The computed values of structural dependent coordination number, diffusion coefficient and surface tension of these liquid metals are compared with the available experimental results and a good agreement is found between the computed and experimental results.