Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization

Published

September 18, 2015

Author(s)

Zachary T. Trautt, Chandler A. Becker, Francesca M. Tavazza

Abstract

The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While the NIST Interatomic Potentials Repository hosts numerous interatomic potentials (force fields), researchers cannot immediately determine the best choice(s) for their use case. Researchers developing new potentials, specifically those in restricted environments, lack a comprehensive portfolio of efficient tools capable of calculating and archiving the properties of their potentials. This paper elucidates one solution to these problems, which uses Python-based scripts that are suitable for rapid property evaluation and human knowledge transfer. Calculation results are visible on the repository website, which reduces the time required to select an interatomic potential for a specific use case. Furthermore, property evaluation scripts are being integrated with modern platforms to improve discoverability and access of materials property data. To demonstrate these scripts and features, we will discuss the automation of stacking fault energy calculations and their application to additional elements. While the calculation methodology was developed previously, we are using it here as a case study in simulation automation and property calculations. We demonstrate how the use of Python scripts allows for rapid calculation in a more easily managed way where the calculations can be modified, and the results presented in user-friendly and concise ways. Additionally, the methods can be incorporated into other efforts, such as openKIM.

Citation

Modelling and Simulation in Materials Science and Engineering

Pub Type

Journals

Download Paper

https://doi.org/10.1088/0965-0393/23/7/074009

Keywords

interatomic potentials, force fields, repositories, workflow, automation, reproducibility, digital data

Citation

Trautt, Z. , Becker, C. and Tavazza, F. (2015), Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization, Modelling and Simulation in Materials Science and Engineering, [online], https://doi.org/10.1088/0965-0393/23/7/074009 (Accessed December 11, 2024)