About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Thermodynamics and Kinetics of Alloys
|
Presentation Title |
First-principles Calculations and Thermodynamic Modeling of the Mg-In System with Order-disorder Transitions |
Author(s) |
Yuanchen Gao, Bi-Cheng Zhou |
On-Site Speaker (Planned) |
Yuanchen Gao |
Abstract Scope |
In is an interesting alloying element in Mg because it can alter the habit plane of the nanoscale precipitates in Mg alloys. In the current work, thermodynamic modeling of the Mg-In system is performed by the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in this work. The finite-temperature thermodynamic properties of all stoichiometric phases are predicted with quasi-harmonic phonon calculations. First-principles calculations are performed on FCC, HCP, and BCT using special quasi-random structures to predict the enthalpy of mixing in the solid solution phases. A four-sublattice model is used to describe the order-disorder transitions in the FCC lattice. Besides, the ground state phases of FCC and HCP phases are searched by cluster expansion approach parameterized by first-principles calculations. The Monte Carlo simulations with Hamiltonian from the cluster expansion are performed to calculate the configurational free energies and the corresponding FCC order-disorder phase diagram. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |