| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Frontiers in Solidification Science VIII
|
| Presentation Title |
Electronic-structure Calculations of Local Orders in Liquid Metals |
| Author(s) |
Byeongchan Lee, Geun Woo Lee |
| On-Site Speaker (Planned) |
Byeongchan Lee |
| Abstract Scope |
Local orders in liquid metals are critical in various transitions, including a liquid-solid transition or solidification as witnessed in the depth of undercooling, and first principles calculations are playing a pivotal role with access to detailed local structures. Here we present first principles calculations in liquid Ti, Mo and Ni as representative materials of early, mid, and late transition metals respectively. First of all, the change in local orders is discussed as a function of temperature or pressure, and the results are compared against one another. Second, thermophysical properties such as viscosity are discussed and compared. Last, we try to suggest the origin of the differences in material properties with detailed electronic-structure calculations. Specifically, the bond order and the hybridization index are explained, and connected to the formation and changes of local orders. We further discuss the influence of local orders on the solidification process. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Solidification, Phase Transformations, Computational Materials Science & Engineering |