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arXiv · 1602.08078

Numerical computation of shape factor for pair distribution function of nanoparticles using atomistic model

Dung-Trung Tran·Gunnar Svensson·Cheuk-Wai Tai
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Abstract

The atomic pair distribution function (PDF) for nano-particles has to be corrected with a shape factor, also known as form factor, in order to take size and shape effects into consideration. For most anisotropic shapes an analytical formulation of the shape factor is a challenge. In this paper, we present a new method to numerically compute the shape factor using atomistic model. This numerical method to calculate PDF for a wide range of geometrical shapes is demonstrated. In addition, a fitting formulation, which effectively converts the numerical shape factors for some selected geometrical shapes to the analytical forms, is presented.

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Dung-Trung Tran, Gunnar Svensson, Cheuk-Wai Tai. 2016-02-25. Numerical computation of shape factor for pair distribution function of nanoparticles using atomistic model. https://arxiv.org/abs/1602.08078

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