|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||First-Principles Calculations of Coherent Phase Equilibria and Short-Range-Order Hardening in the Alpha-Ti-O System
||David Olmsted, Maarten de Jong, Mark Asta
|On-Site Speaker (Planned)
Oxygen interstitial solutes are known to have pronounced effects on the mechanical behavior of alpha-Ti alloys. In this work we investigate coherent phase equilibria, and short-range-order hardening in alpha Ti-O solid solutions employing a first-principles computational framework combining a microscopic elasticity model for strain-induced oxygen interactions, with a cluster expansion of the configurational energetics. The approach is combined with Monte-Carlo simulations to quantify the effects of coherency strains on solubility limits for coherent precipitation. In addition, from the equilibrated solid-solution configurations we explore the effect of oxygen short-range ordering on the energetics underlying slip of <a> type screw dislocations on both prismatic and pyramidal planes. The results are discussed in the context of published experimental data relating to the effect of oxygen on dislocation deformation microstructures. This research was supported by the U.S. Office of Naval Research under grant N00014-12-1-0413.
||Planned: Supplemental Proceedings volume