High Throughput Computational Framework of Materials Properties for Extreme Environments

Project: Research project

Project Details

Description

The objective of this project is to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach will be to develop and integrate high-throughput first-principles calculations based on density functional theory in combination with machine learning methods, perform high throughput calculation of phase diagrams (CALPHAD) modeling, and carry out finite-element-method simulations. In regard to high-temperature service in fossil power systems, nickel-based superalloys Inconel 740 and Haynes 282 will be investigated.
StatusFinished
Effective start/end date12/15/178/31/22

Funding

  • National Energy Technology Laboratory: $749,934.00

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