Theoretical Predication of the Synthesis of ReNCl
- 10.2991/amsm-16.2016.42How to use a DOI?
- simulation;first-principles calculations; nitride chlorides
Using the idea of Materials Genome Initiative (MGI) for reference, by means of the First-principle calculation method, according to the known MNCl (M = Zr, Hf) structure to build model, we systematically calculated and analysised the binding energy and reaction energy of two phases of lanthanon replaced ReNCl compounds. Finally, we established the mathematical model, predicted the synthesis of ReNCl theoretically.
- © 2016, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Xiuxiu Fu AU - Ning Chen AU - Xiuxia Liu AU - Yang Li PY - 2016/05 DA - 2016/05 TI - Theoretical Predication of the Synthesis of ReNCl BT - Proceedings of the 2016 International Conference on Applied Mathematics, Simulation and Modelling PB - Atlantis Press SP - 184 EP - 185 SN - 2352-538X UR - https://doi.org/10.2991/amsm-16.2016.42 DO - 10.2991/amsm-16.2016.42 ID - Fu2016/05 ER -