| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Thermodynamics of Materials in Extreme Environments
|
| Presentation Title |
Thermo-mechanical Property Prediction of Materials Using a Python Based Interface with Quantum Espresso |
| Author(s) |
Joseph Michael Derrick, Tejesh Dube, Jing Zhang |
| On-Site Speaker (Planned) |
Joseph Michael Derrick |
| Abstract Scope |
The aim of this work is to provide engineers a framework and tool for evaluating thermo-mechanical properties of high temperature materials through a python-based interface that harnesses Quantum Espresso, an open-source simulation package for materials simulation. Quantum Espresso is a predictive material properties code that is based on density-functional theory, planes waves, and pseudopotentials. Several open-source python packages were used to achieve the framework and perform calculations. As this work is to establish a baseline framework upon which further improvements and modifications will be integrated, only materials with well-established testing from external sources, such as silicon carbide and titanium carbide, were used to validate results generated. |