Atomistic Analyzer for Crystal Structure and Defects
Brief Introduction
AACSD (Atomistic Analyzer for Crystal Structure and Defects) is a command-line program for the post-analysis of atomic configurations generated by various atomistic simulation codes. The program has implemented not only the traditional filter methods like the excess potential energy (EPE), the centrosymmetry parameter (CSP), the common neighbor analysis (CNA), the common neighborhood parameter (CNP), the bond angle analysis (BAA), and the neighbor distance analysis (NDA), but also the newly developed ones including the modified centrosymmetry parameter (m-CSP), the orientation imaging map (OIM) and the local crystallographic orientation (LCO). The newly proposed OIM and LCO methods have been extended for all three crystal structures including face centered cubic, body centered cubic and hexagonal close packed. More specially, AACSD can be easily used for the atomistic analysis of metallic nanocomposite with each phase to be analyzed independently, which provides a unique pathway to capture their dynamic evolution of various defects on the fly.
Features
- Easy-to-use and highly-extensible;
- Huge capability in investigating mechanical property for crystalline materials;
- Automatic feature providing a high throughput solution;
Updates
License
License statement：The AACSD is currently copyrighted and distributed free of charge for academic, scientific, and educational, and non-commercial users with our permission. Commercial users may also use this software with no cost until a license is established, or with a contract for payment for the patent or technical support. This software is provided ‘as it is’ without any expressed or implied warranty. To obtain the AACSD, one can send an email with the registration form to the email: zrfcms@buaa.edu.cn