|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Absolute Value Estimation of Thermodynamic Properties in Ni-Al Alloys Using a First Principles Renormalized Potential
||Ryoji Sahara, Toshio Osada, Swastibrata Bhattacharyya, Kaoru Ohno
|On-Site Speaker (Planned)
The thermodynamic properties of Ni-Al alloys are evaluated using a face-centered-cubic (fcc) lattice-gas model. In order to obtain quantitatively accurate results, the results of first-principles calculations are mapped onto the fcc lattice using the renormalization technique, which can overcome some shortcomings of lattice-gas models such as neglecting vibrational entropy as well as local distortion. The fundamental idea of the scheme is making a new (renormalized) potential function for discretized space without changing the value of the partition function for continuous space. We will show that the renormalized potential gives quantitative thermodynamic properties by using the scheme in Ni-based alloys, which are important for high-temperature applications such as turbine disk materials in advanced aircraft engines and land-based gas turbines by controlling \gamma/\gamma' two-phase structures.
||Planned: Supplemental Proceedings volume