Development of a Non-Integral Form of Coordination Number Equation Based on Pair Distribution Function and Gaussian Function

The coordination number (CN) is an important structure property of liquid metals. A simple yet extremely precise method for calculating CN proposed, the classical methods are evaluated systematically, and mathematical forms symmetry corrected. Using Gaussian function construct, first shell pair distribution (PDF), right-hand side peak extrapolated, expression simplified with a to obtain its non-integral form. used explain Tao model (Tao CN) Modified CN. combined CN, obtaining position. These structural research 27 metals calculated by these methods. average relative deviation extrapolation ±6.46%, ± 18.51%; those four range from ±15% ±42%. calculate more accurate than method; they suitable use in quantitative applications equations derived this work can be applied problem integration functions models.