Numerical computation of shape factor for pair distribution function of nanoparticles using atomistic model
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.
- Publication:
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arXiv e-prints
- Pub Date:
- February 2016
- DOI:
- 10.48550/arXiv.1602.08078
- arXiv:
- arXiv:1602.08078
- Bibcode:
- 2016arXiv160208078T
- Keywords:
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- Condensed Matter - Materials Science;
- Condensed Matter - Mesoscale and Nanoscale Physics;
- Condensed Matter - Other Condensed Matter;
- Physics - Computational Physics
- E-Print:
- 22 pages, 8 figures and 1 table