Zhang Shihao; Legut Dominik; Zhang Ruifeng. PNADIS: An automated Peierls-Nabarro analyzer for dislocation core structure and slip resistence. Computer Physics Communications. 2019, vol. 240, s. 60-73. ISSN 0010-4655, eISSN 1879-2944, DOI: http://doi.org/10.1016/j.cpc.2019.03.005.
The article published in Comput. Phys. Commun. 2019 is devoted to PNADIS, an open-source user-interface MATLAB program.. This code calculates the dislocation core structure, Peierls stress, pressure field around dislocation core and solid solution strengthening of a crystal based on the Peierls-Nabarro model and its derived ones. Dislocation is one of the most critical and fundamental crystal defects that dominate the mechanical behavior of crystalline solids. However, a quantitative determination of its character and property in experiments is quite challenging and limited so far. Therefore, a fully automated Peierls-Nabarro (P-N) analyzer named PNADIS is presented; a complete set of the character and property of dislocation can be automatically derived, including the dislocation core structure, Peierls energy and stress, pressure field around dislocation core, solute/dislocation interaction energy, as well as the energy barrier and increase in critical-resolved shear stress at 0 K for solid solution strengthening. Furthermore, both one-dimensional (1D) and two-dimensional (2D) P-N models are implemented to meet the demand to analyze the character and property of dislocation for not only simple FCC and HCP s tructures but also complex crystals. Employing our PNADIS code, we have studied the hardness origin in γ-B28 [Physical Review Materials 2, 123602 (2018)], the solid strengthening of Mg-based and Zn-based alloys [Acta Materialia 181, 423 (2019); Physical Chemistry Chemical Physics 21, 22629 (2019)], and the strengthening of planar defects in diamond and cubic boron nitride [Physical Review B 101, 014104 (2020)].