|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
||Evaluation of Atomistic Potentials for Silicon
||Ganga P. Purja Pun, Yuri Mishin
|On-Site Speaker (Planned)
We present a systematic comparison of several most popular atomistic potentials for Si, pointing to their strengths and weaknesses with respect to various properties. To address some of the shortcomings of the existing potentials, a new Si potential has been developed by fitting to experimental and first-principles data by utilizing a combination of a genetic algorithm and simulated annealing. The potential has a modified Tersoff format with additional parameters. Extensive tests indicate that the potential accurately reproduces a wider spectrum of properties than other potentials, including the elastic constants, phonon frequencies, point defect formation energies, surface energies and reconstructions, melting properties, formation energies of a large set of alternate crystal structures and a number of other properties. General strategies of potential development for atomistic simulations are discussed.