|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Efficient Ab initio Modeling of Random Multicomponent Alloys
||Chao Jiang, Blas P Uberuaga
|On-Site Speaker (Planned)
While hugely successful for materials with ordered crystal structures, ab initio modeling of substitutionally disordered alloys with a multitude of elements remains a challenging task. Recently, a novel small set of ordered structures (SSOS) method has been developed that allows extremely efficient ab initio modeling of random multicomponent alloys. The SSOS method can enable rapid high-throughput computational screening of a large number of multicomponent alloy chemistries on a computer, which may lead to the discovery of novel materials. In this presentation, we will give a brief introduction to the SSOS method. We will demonstrate the usefulness of the SSOS method by applying it to identify new high entropy alloy compositions that can be experimentally synthesized and to provide better understanding of the chemistry and crystal structure of the metallic fission-product precipitates (white inclusions) in irradiated uranium nuclear fuels.
||Definite: None Selected