|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||An Explicit Methodology for Hierarchical Bridging between Ab Initio and Atomistic Scales
||Mark Horstemeyer, Christopher Barrett, Ric Carino, Imran Aslam, Doyl Edward Dickel, Michael Baskes
|On-Site Speaker (Planned)
A methodology that incorporates integrated computational materials engineering principles to enable rapid development of new state-of-the-art atomistic potentials for metal behavior driven by ab initio and experimental data is presented. Software implementing this methodology features hand-tuning abilities as well as automated calibration of parameters to flexible target properties. Molecular statics simulations of target properties are done using a built-in LAMMPS library module to boost performance. The potential calibration method is flexible and intuitive allowing users to quickly develop potentials for complex alloys capturing a wide variety of behaviors. The validity of this software and technique is demonstrated by calibrating robust potentials for Mg, as well as multi-element potentials including steel and Ti-6-4.
||Planned: Supplemental Proceedings volume