Speaker
Description
The problem of optimizing interatomic potentials is addressed by generalizing various
potential models, such as Morse, Rydberg, Kaxiras-Pandey, and Lennard-Jones. These
models are considered as solutions to second-order ordinary differential equations, which are
classified and analyzed. An optimal analytical forms for these models are proposed based on
a one-dimensional search for an optimal characteristic parameter. These optimal models are
analyzed for several metals, including gold, copper, aluminum, titanium, and silver-copper
alloys. The least squares method is used to estimate the model parameters. Classical Rydberg,
Morse, and Kaxiras-Pandey models are also studied, as well as new models based on
combinations of these. An objective function is used to determine the optimal values of the
characteristic parameters, leading to the introduction of new optimized interatomic models.
