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About this Abstract
Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title Fitting semi-empirical interatomic potentials to large ab initio databases
Author(s) Mikhail Mendelev, Gabriel Plummer, John W Lawson
On-Site Speaker (Planned) Mikhail Mendelev
Abstract Scope Semi-empirical potentials are typically fitted to target material properties rather than to atomic level information. While the force matching method was proposed to fit the semi-empirical potential to the ab initio databases (ABD), it did not become a standard routine and the number of atomic configurations used in this method is rather small. This is related to the fact that the number of fitting parameters of semi-empirical potentials is small, and these potentials cannot accurately reproduce the atomic level information, anyway. On contrary, the ML potentials are fitted to very large ABDs and they dramatically outperform semi-empirical potentials in reproducing these databases. In this talk, the possibility of fitting semi-empirical potential to large ABDs will be discussed using the Ni-Ti-Zr-Hf shape memory alloys as example. It will be shown how using a large ABD guides the potential development procedure to accurately reproduce the concentration dependence of martensite-austenite transformation data.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Phase Transformations, Solidification

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