Proceedings of the 2016 International Conference on Applied Mathematics, Simulation and Modelling

Theoretical Predication of the Synthesis of ReNCl

Authors
Xiuxiu Fu, Ning Chen, Xiuxia Liu, Yang Li
Corresponding Author
Xiuxiu Fu
Available Online May 2016.
DOI
https://doi.org/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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Volume Title
Proceedings of the 2016 International Conference on Applied Mathematics, Simulation and Modelling
Series
Advances in Computer Science Research
Publication Date
May 2016
ISBN
978-94-6252-198-8
ISSN
2352-538X
DOI
https://doi.org/10.2991/amsm-16.2016.42How to use a DOI?
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/).

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  - https://doi.org/10.2991/amsm-16.2016.42
ID  - Fu2016/05
ER  -