|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Thermodynamics of Materials
||First-principles Studies of Strongly Anharmonic Crystalline Solids
||Fei Zhou, Weston Nielson, Yi Xia, Vidvuds Ozolins
|On-Site Speaker (Planned)
Strongly anharmonic solids, which can be loosely defined as those where the first-order perturbation theory is insufficient, constitute a broad class of technological materials with interesting properties (ferroelectrics, thermoelectrics, metallic alloys). First-principles approached based on the density-functional theory (DFT) have been particularly difficult to develop due to high computational cost of direct simulations and/ technical difficulties involved in parameterizing interatomic interactions. We present a systematic approach to constructing lattice dynamics Hamiltonians based on compressive sensing, which allows to extend the reach of DFT to nanosecond time scales, enabling direct simulation of thermodynamic and thermal transport properties. Examples from the field of thermoelectric materials will be presented to illustrate the advantages of our approach and discuss interesting phenomena arising from the nonlinearity of the interatomic forces.
||Planned: A print-only volume