Innovative thermal process for high-purity group IV metal synthesis: Insights via DFT and MD simulations
| Innovative thermal process for high-purity group IV metal synthesis: Insights via DFT and MD simulations |
| Authors |
Hayk H. Nersisyan, Jong Hyeon Lee |
| Journal |
Journal of Alloys and Compounds |
| Citation Index |
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| Publication Date |
2024-05 |
| 작성자 |
나노재료공정실험실 |
Highlights
- •
An innovative method for producing TM (Ti, Zr, Hf) powders from oxides is presented. - •
Utilizing CaMg2 as reductant results TM particles with 0.2 wt% of oxygen is obtained. - •
Calciothermic reduction of TMO2 is found to be the primary driving force of reaction. - •
The interaction energies and interatomic distances of M-M pairs are calculated by DFT. - •
TM particles sintering and growth behavior based on MD simulation is highlighted.
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