| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Late News Poster Session
|
| Presentation Title |
L-58: Experimental and Computational Investigations of TiIrB: A New Ternary Boride with Ti1+xRh2−x+yIr3−yB3-type Structure |
| Author(s) |
Kate A. Gibson, Jan P. Scheifers, Boniface P.T. Fokwa |
| On-Site Speaker (Planned) |
Kate A. Gibson |
| Abstract Scope |
A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti1+xRh2−x+yIr3−yB3 structure type, space group Pbam (no. 55) with the lattice parameters a = 8.655(2), b = 15.020(2), and c = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti1+xRh2−x+yIr3−yB3-type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B4 units than to isolated boron atoms. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Characterization, Modeling and Simulation, Powder Materials |