Abstract
In this paper we propose a new algorithm to fit interatomic potentials. In the new algorithm, molecular dynamics simulations are applied to calculate the material properties which are used to match the experimental data during the fitting procedure. This includes the effect of atom relaxations in fitting calculations. An inter-generation projection genetic algorithm is used to optimize the fitting parameters until the error between the calculated and experimental material properties is within tolerance. This leads to a global optimal solution. The new algorithm significantly improves the accuracy and transferability of the fitted potential. It has been demonstrated by a numerical example of fitting potential of nickel.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
