|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Free Energy Calculation of Austenite Phase in PtTi and NiTi
||Sara Kadkhodaei, Axel van de Walle
|On-Site Speaker (Planned)
Thermodynamic properties of hight temperature phase of NiTi and PtTi are calculated, using our recently developed P4 method. The austenite phase of NiTi and PtTi exhibit harmonic phonon instabilities, making the standard lattice dynamics approaches insufficient to calculate their free energy. In the P4 method, we propose to explore the potential energy surface by discrete sampling of local minima, surrounding the high-symmetry time-averaged structure, via a lattice gas Monte Carlo approach and by a continuous sampling via a harmonic lattice dynamic approach in the vicinity of each local minima. The simple extension of the proposed P4 method to solid solutions makes the calculation of technologically important compounds like NiTi and PtTi computationally feasible.
||Definite: None Selected