|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||On the Fly Materials Design Using Efficient Global Optimization Techniques
||Anjana Talapatra, Thien Duong, Raymundo Arroyave
|On-Site Speaker (Planned)
Advances in accelerating materials discovery in line with the Materials Genome Initiative (MGI) have been characterized by a glut of data arising from high-throughput calculations; which do not always translate into knowledge. Recently, it has been shown by Lookman et al. that a targeted approach using adaptive design strategies is a more efficient and 'intelligent' way to look at the problem of materials design. Inspired by this, an on-the-fly , real-time implementation of the Effective Global Optimization (EGO) algorithm to answer real-world materials questions is presented. Two cases are shown using a test set of 432 MAX phases: i) single objective EGO in which we isolate the material with the maximum Bulk Modulus and ii) multi-objective parallel EGO wherein we isolate the MAX phase with the maximum 'ductility index', i.e. the ratio of Bulk Modulus to Shear Modulus.
||Definite: None Selected