About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Accurate Ab Initio Thermodynamic Properties with Direct Upsampling |
Author(s) |
Axel Forslund, Jong Hyun Jung, Prashanth Srinivasan, Yuji Ikeda, Blazej Grabowski |
On-Site Speaker (Planned) |
Axel Forslund |
Abstract Scope |
Accurate thermodynamic data are a requisite, for example, when constructing phase diagrams. However, the available ab initio databases contain mostly 0 K data or low-temperature approximations. With the newly developed direct-upsampling method, which provides a five-fold increase in efficiency compared to previous state-of-the-art methods, we are now in a position where we can develop a database with highly converged thermodynamic properties with full DFT accuracy. We have applied the method to several unary systems, including hcp Mg, fcc Al and Ni, the bcc refractory elements V, Nb, Ta, Mo and W, the Ti-group elements with Zr and Hf -- in their hpc and bcc structures, as well as TaTiVCrW alloys and orthorombic Li5Sn. For many of the systems, both anharmonic and electronic contributions are large, and for dynamically stabilized phases the full account of anharmonicity is a requirement. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |