|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Thermodynamics of Materials
||Charting the Elastic Properties of Crystalline Inorganic Compounds
||Maarten de Jong, Wei Chen, Tom Angsten, Anthony Gamst, Randy Notestine, Gerbrand Ceder, Kristin Persson, Mark Asta
|On-Site Speaker (Planned)
This talk will describe recent efforts involving the use of high-throughput first-principles calculations to develop a computational database of elastic constant tensors for crystalline inorganic materials. It is estimated that the work has led to more than an order of magnitude increase in the information available to the community related to the elastic response of crystalline compounds. The accuracy of the computed properties is assessed through comparison with available experimental data for elasticity tensors. We describe efforts involving the use of machine-learning methods with the computational elasticity database to develop predictive models for the bulk and shear modulus based on simple elemental and compound descriptors. Further applications of the database in screening activities underlying materials discovery efforts are illustrated.
||Planned: A print-only volume