DefAP: A Python code for the analysis of point defects in crystalline solids

• Published in: Computational materials science 2022-07, Vol.210, p.111434, Article 111434
• Main Authors: Neilson, William D., Murphy, Samuel T.
• Format: Article
• Language: English
• Subjects: Brouwer diagrams; Defect chemistry; Thermodynamics
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2022.111434

Inevitably, all crystalline materials will contain imperfections that have the ability to modify the properties of the host material. Key to the development of advanced materials is the ability to predict the concentrations of different defects in any given environmental conditions and how the change in the defect population alters the material’s properties. Modern first principles atomistic simulation techniques, such as density functional theory (DFT), are now widely employed for the simulation of point defects, however, to develop true insight into a material’s defect chemistry, it is essential to link the energies calculated to thermodynamic variables that fully describe its operating conditions. The Defect Analysis Package (DefAP), an open-source Python code, has been designed to fulfil this role. The primary function of the package is to predict the concentrations of defects in materials as a function of key thermodynamic variables, such as temperature and availability of different species, expressed through chemical potentials. Through simple thermodynamic equations, DefAP allows the rapid exploration of a material’s defect chemistry allowing direct comparison with experimental observations. Rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots. DefAP offers a wide range of options for the calculation of defect and carrier concentrations that can be customised by the user to suit the material studied and an extensive suite of options have been designed for the study of extrinsic defects (e.g. dopants or impurities). The capabilities of DefAP are demonstrated in this paper by studying intrinsic defects in YBa2Cu3O7, P doping in Si, Am accumulation in PuO2, and simultaneous build-up of T and He in Li2TiO3. [Display omitted] •DefAP is a Python program facilitating exploration of a material’s defect chemistry.•Predicts concentrations of point defects as function of key thermodynamic variables.•Features a customisable methodology and production of publication quality plots.•Extensive options available to study extrinsic defects (e.g. dopants or impurities).•Studying Si, PuO2, YBa2Cu3O7, and Li2TiO3 demonstrate the capabilities of DefAP.