About this Abstract |
Meeting |
MS&T21: Materials Science & Technology
|
Symposium
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Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales III
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Presentation Title |
Now On-Demand Only: Rapid Screening of High-throughput Ground State Predictions |
Author(s) |
Sayan Samanta, Axel van de Walle |
On-Site Speaker (Planned) |
Sayan Samanta |
Abstract Scope |
High-through computational thermodynamic approaches has been gaining popularity in the field of novel alloy design. However, traditional techniques are often limited to stability predictions of stoichiometric phases calculated at 0 K. There is an inherent risk in these methods such as identifying an excess of possible phases that are not stable at temperatures of practical relevance. We demonstrate how the Calphad formalism, informed by simple first-principles input can be simply used to overcome this problem at a low computational cost and deliver quantitatively useful phase diagram predictions at all temperatures. We illustrate the method by re-assessing prior compound formation predictions on the Iridium-Ruthenium binary alloy system and reconcile these findings with long-standing experimental evidence to the contrary. |