PNADIS: An automated Peierls-Nabarro Analyzer for DISlocation core structure and slip resistance

TL;DR

PNADIS is an automated tool that comprehensively analyzes dislocation core structures and properties in crystalline solids, enabling high-efficiency characterization for various crystal types including complex structures.

Contribution

The paper introduces PNADIS, the first fully automated Peierls-Nabarro analyzer capable of deriving multiple dislocation properties across different crystal structures.

Findings

Successfully validated with complex crystal models

Accurately computes dislocation core structures and energies

Provides high-efficiency analysis for diverse crystal types

Abstract

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. In this paper, 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 yield stress at 0K 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 structures but also complex crystals. The implementation of this code has been critically validated by a lot of evaluations and tests including 1D P-N model for complex crystals, 2D P-N model for FCC and HCP metals, pressure field around dislocation core, and solid solution strengthening for alloys. We expect that the automated feature of this code would provide a high-efficiency solution for determining the character and property of dislocation.