|About this Abstract
||2023 TMS Annual Meeting & Exhibition
||Phase Transformations and Microstructural Evolution
||Thermodynamic Study of Hf Addition to Refractory Low-activation W-Ta-Cr-V High Entropy Alloy from First-principles
||Enrique Martinez Saez, Andrew Alvarado, Hi Vo Tin, Jan Wrobel, Damian Sobieraj, Duc Nguyen-Manh, Saryu Jindal Fensin, Osman El-Atwani
|On-Site Speaker (Planned)
Traditional material design methods become limited in the scope of high-entropy alloys (HEAs). HEA development requires an extensive survey of the compositional space across several principal elements. Combined computational methodologies are now available to efficiently examine the wide compositional space of alloys containing multiple principal elements. The union of Density Functional Theory (DFT) and the Cluster Expansion (CE) method produces a configuration-based energy expression to be probed and allows for an investigation of a large subset of systems for optimal and desired thermodynamic properties. We present a DFT-based CE model to predict the configurational energy of a multicomponent W-Ta-Cr-V-Hf quinary alloy. Coupled with Monte Carlo simulations we show that the model reproduces experimental observations. We analyze the thermodynamic properties of the W.31Ta.34Cr.05V.27Hf.03 system and observe two phase transitions, one order-disorder transition at 1250 K from fully random to separation and a second one at 620 K from separation to ordering.
||High-Entropy Alloys, Phase Transformations, Computational Materials Science & Engineering