Development of a Software to Optimize Parameters of Interatomic Potentials for Solid Systems

Generally, it is difficult to develop practical interatomic potentials which can be used in classical molecular dynamics calculations, since a method for development had not been established. In order to solve such problems, we had proposed a framework to develop interatomic potentials. However, the...

Full description

Saved in:
Bibliographic Details
Published inTRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A Vol. 77; no. 783; pp. 2026 - 2040
Main Authors KUMAGAI, Tomohisa, IZUMI, Satoshi
Format Journal Article
LanguageJapanese
Published The Japan Society of Mechanical Engineers 2011
Subjects
Classical Molecular Dynamics
Genetic Algorithm
Interatomic Potential
Parameter Optimization
Silica
Software
Online AccessGet full text

Cover

More Information
Summary:Generally, it is difficult to develop practical interatomic potentials which can be used in classical molecular dynamics calculations, since a method for development had not been established. In order to solve such problems, we had proposed a framework to develop interatomic potentials. However, the framework had not been widely used due to the difficulty of coding a process to optimize potential-parameters, which was involved in the framework. In this work, a practical software to optimize potential-parameters for solid systems, was developed based on real-coded genetic algorithm (GA). Fitness (=optimization-function) in GA for potential-parameter optimization could be calculated in practical time, and a concept of the corresponded module in GA-code was proposed. The developed software has an extensible structure: a user can define a new crystal-structure, or a new potential function to use in potential-parameter optimization by defining a corresponded class for that in separated header files. Convenient interfacial class to calculate equilibrium material properties of crystals and that to calculate material properties of user-inputted atomic-structures were prepared to define optimization-function. Several sample input files and header files were available for easy starting. As a result of distribution, several effective interatomic potentials were developed by using the software. As a sample of the development of interatomic potential, Tersoff-type potential for SiO2 systems were shown.
ISSN:1884-8338
DOI:10.1299/kikaia.77.2026