Wigner-Seitz Cell generation and calculations in MATLAB

Lindsay, Aaron P
Mueller, Andreas J
Mahanthappa, Mahesh K
Lodge, Timothy P
Bates, Frank S
2021-09-08
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https://doi.org/10.13020/5bdw-8r09
 https://hdl.handle.net/11299/223279
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2020-04-01
2021-08-31

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2021-08-31

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Title

Wigner-Seitz Cell generation and calculations in MATLAB

Published Date

2021-09-08

Authors

Group

UMN Polymer Group

Author Contact

Bates, Frank S
bates001@umn.edu

Type

Dataset
Programming Software Code

Abstract

This series of MATLAB codes was developed to generate publication-quality Wigner-Seitz cells for a variety of structures. These are frequently desired for self-assembled micellar systems, wherein the geometry of the Wigner-Seitz cell plays a role in the emergence of several packings. The main algorithm (VoronoiTesselation.m) is generalized, allowing specification of lattice positions and parameters or the upload of these values from a .xtl file exported from Vesta. Added is the ability to determine various cell parameters, including the coordination number, area/volume, and the second-moment volume, which is proportional to the stretching moment for polymer chains stretched from the cell center to the cell edges. A simple algorithm for simulation of 2D diffraction patterns is also included (diffraction.m).

Description

Voronoi (Wigner-Seitz) cells and related calculations can be performed using VoronoiTesselation.m. The code is heavily commented with instructions included. Sample .xtl structure files exported from Vesta are included for various crystals and are readily loaded into the program. 2D diffraction patterns can be simulated using the associated diffraction.m script. The angle of the structure relative to an incident beam is readily changed and various structures can be examined using the same structure loading algorithms used for VoronoiTesselation.m. See link to index 1D SAXS data: https://hdl.handle.net/11299/223278

Referenced by

Lindsay, A. P. Structure and Dynamics of Compositionally Asymmetric Block Polymers and their Blends. Ph.D. Thesis, University of Minnesota, Minneapolis, MN, 2021.

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GNU General Public License
 https://www.gnu.org/licenses/gpl-3.0.en.html

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Data Repository for U of M (DRUM)

Funding information

NSF DMR-1801993
NSF GRFP-00039202

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Lindsay, Aaron P; Mueller, Andreas J; Mahanthappa, Mahesh K; Lodge, Timothy P; Bates, Frank S. (2021). Wigner-Seitz Cell generation and calculations in MATLAB. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/5bdw-8r09.

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