Proceedings of the AASRI International Conference on Industrial Electronics and Applications (2015)

Thermodynamic Properties of New Superconductivity Type I Clathrate Compound Ba8Si46

Authors
Zhang Wei, Chen Qingyun, Li Bin
Corresponding Author
Zhang Wei
Available Online September 2015.
DOI
https://doi.org/10.2991/iea-15.2015.23How to use a DOI?
Keywords
thermodynamic properties; density functional theory; clathrate compound
Abstract

The ground state properties and equation of state of the silicon clathrate Si46 intercalated by Ba atoms are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient approximation (GGA) for exchange and correlation. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient, Debye temperature and the Grüneisen parameter for Ba8Si46 are obtained. Moreover, the effects of high pressure on these thermodynamic properties are also investigated which will be very helpful for a synthesis of these clathrates in experiments under high pressure and high temperature condition.

Copyright
© 2015, 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 AASRI International Conference on Industrial Electronics and Applications (2015)
Series
Advances in Engineering Research
Publication Date
September 2015
ISBN
978-94-62520-65-3
ISSN
2352-5401
DOI
https://doi.org/10.2991/iea-15.2015.23How to use a DOI?
Copyright
© 2015, 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  - Zhang Wei
AU  - Chen Qingyun
AU  - Li Bin
PY  - 2015/09
DA  - 2015/09
TI  - Thermodynamic Properties of New Superconductivity Type I Clathrate Compound Ba8Si46
BT  - Proceedings of the AASRI International Conference on Industrial Electronics and Applications (2015)
PB  - Atlantis Press
SP  - 88
EP  - 91
SN  - 2352-5401
UR  - https://doi.org/10.2991/iea-15.2015.23
DO  - https://doi.org/10.2991/iea-15.2015.23
ID  - Wei2015/09
ER  -