SMATool: Strength of Materials Analysis Toolkit

Abstract

The study of the strength of materials is a cornerstone in material science and engineering, playing a critical role in shaping the progress and application of materials in diverse industrial sectors. The strength of a material is meticulously examined to understand the behavior of the material under different stress conditions and environments, thereby guiding material selection and structural design. Herein, we introduce the SMATool, a computational toolkit for the efficient calculation and analysis of material strength at both zero and finite temperatures for 3D, 2D, 1D, and tubular 2D-based nanostructures and nanotubes, as well as 1D nanoribbons. The toolkit is capable of calculating tensile, shear, ultimate, yield, and indentation (Vickers' hardness) strengths in various dimensions, as well as the energy storage capacity. We conducted several calculations both at zero and finite temperatures to validate the accuracy and reliability of the developed software. The results show that the SMATool package provides accurate predictions that align with existing data on material strength. SMATool integrates seamlessly with widely used electronic structure codes like VASP and Quantum Espresso, providing a user-friendly interface catering to academic researchers and industry professionals. SMATool is useful for either the exploration of the strength of materials or high-throughput new material design. SMATool is open-source and available on GitHub at SMATool@github. Program summaryProgram Title: SMAToolCPC Library link to program files:https://doi.org/10.17632/fnkzfsg7t7.1Licensing provisions: GNU General Public License, version 3Programming language: Python 3Nature of problem: Developing a comprehensive framework to accurately determine the strength of materials is crucial in various engineering and scientific disciplines. This involves developing a robust and efficient computational toolkit to predict the strength of a material under different loading conditions, including tension, compression, shear, and indentation.Solution method:SMATool effectively addresses the challenge of accurately simulating the mechanical properties of materials by leveraging advances in ab initio methods, including density functional theory and molecular dynamics within the atomic simulation environment. The SMATool toolkit can efficiently compute various material strengths, such as tensile, shear, ultimate, yield, and indentation (Vickers' hardness) strengths as well as the corresponding energy storage capacity of the material. It is adept at handling a variety of material dimensions, ranging from 1D nanotubes and nanoribbons to 2D and 3D structures, at both zero and finite temperatures. SMATool currently integrates VASP and Quantum Espresso as the stress calculator and is easily adaptable to use other electronic structure codes.Additional comments including restrictions and unusual features:SMATool offers serial and parallel execution. Depending on the system size, the nature of the calculations (zero or finite temperature), and the computing architecture, the computing time can vary from ∼5 minutes to as high as 18 hours.