Please use this identifier to cite or link to this item: https://apo.ansto.gov.au/dspace/handle/10238/5297
Title: 3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes
Authors: Sale, M
Avdeev, M
Keywords: Valence
Automation
Ions
Ionic conductivity
Topology
Diffraction
Issue Date: 1-Oct-2012
Publisher: International Union of Crystallography
Citation: Sale, M., & Avdeev, M. (2012). 3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes. Journal of Applied Crystallography, 45(5), 1054-1056. doi:10.1107/S0021889812032906
Abstract: A computer program, 3DBVSMAPPER, was developed to generate bond-valence sum maps and bond-valence energy landscapes with minimal user intervention. The program is designed to calculate the spatial distributions of bond-valence values on three-dimensional grids, and to identify infinitely connected isosurfaces in these spatial distributions for a given bond-valence mismatch or energy threshold and extract their volume and surface area characteristics. It is implemented in the Perl scripting language embedded in Accelrys Materials Studio and has the capacity to process automatically an unlimited number of materials using crystallographic information files as input. © 2012, Wiley-Blackwell.
Gov't Doc #: 4575
URI: http://dx.doi.org/10.1107/S0021889812032906
http://apo.ansto.gov.au/dspace/handle/10238/5297
ISSN: 0021-8898
Appears in Collections:Journal Articles

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