Theoretical Predication of the Synthesis of ReNCl

DOI

10.2991/amsm-16.2016.42How to use a DOI?

Keywords

simulation;first-principles calculations; nitride chlorides

Abstract

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.

Copyright

© 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/).

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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  -