|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
||Development of Semi-Empirical Potentials Suitable for Simulation of Phase Transformations in Titanium
||Mikhail Mendelev, Tom Underwood, Graeme J Ackland
|On-Site Speaker (Planned)
Titanium is among the most important metals for use as a structural material. A Ti semi-empirical potential should reproduce the two main features: the existence of several crystal phases and the very high hcp basal stacking fault energy which leads to deformation via prism and twinning slip. We will present an EAM potential which satisfies these prerequisites. A special attention will be paid to determination of the hcp-bcc transformation temperature: we will demonstrate that the values obtained from the molecular dynamics simulation and the lattice-switch Monte Carlo method agree with each other within 2 K. We will also present another Ti potential which provides an excellent agreement with ab initio data on the point defect formation energies in the hcp Ti but dramatically underestimates the melting temperature. We will discuss the reason why all properties cannot be described by a single EAM potential and propose a temperature dependent EAM potential.