First-Principles Calculation for Thermodynamic Properties of LiD

Lei Jie-Hong; Gu Yuqiu

doi:doi:10.11648/j.ijmsa.20160503.12

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First-Principles Calculation for Thermodynamic Properties of LiD

Lei Jie-Hong, Gu Yuqiu

Published in International Journal of Materials Science and Applications (Volume 5, Issue 3)

Received: 17 May 2016 Published: 19 May 2016

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Abstract

In this paper, the lattice parameter and bulk modulus of LiD at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, the thermodynamic properties of the LiD are predicted. The dependences of the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.

Published in	International Journal of Materials Science and Applications (Volume 5, Issue 3)
DOI	10.11648/j.ijmsa.20160503.12
Page(s)	125-128
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

Density Functional Theory, the Quasi-Harmonic Debye Model, Thermodynamic Properties

References

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APA Style

Lei Jie-Hong, Gu Yuqiu. (2016). First-Principles Calculation for Thermodynamic Properties of LiD. International Journal of Materials Science and Applications, 5(3), 125-128. https://doi.org/10.11648/j.ijmsa.20160503.12

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ACS Style

Lei Jie-Hong; Gu Yuqiu. First-Principles Calculation for Thermodynamic Properties of LiD. Int. J. Mater. Sci. Appl. 2016, 5(3), 125-128. doi: 10.11648/j.ijmsa.20160503.12

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AMA Style

Lei Jie-Hong, Gu Yuqiu. First-Principles Calculation for Thermodynamic Properties of LiD. Int J Mater Sci Appl. 2016;5(3):125-128. doi: 10.11648/j.ijmsa.20160503.12

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@article{10.11648/j.ijmsa.20160503.12,
  author = {Lei Jie-Hong and Gu Yuqiu},
  title = {First-Principles Calculation for Thermodynamic Properties of LiD},
  journal = {International Journal of Materials Science and Applications},
  volume = {5},
  number = {3},
  pages = {125-128},
  doi = {10.11648/j.ijmsa.20160503.12},
  url = {https://doi.org/10.11648/j.ijmsa.20160503.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20160503.12},
  abstract = {In this paper, the lattice parameter and bulk modulus of LiD at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, the thermodynamic properties of the LiD are predicted. The dependences of the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.},
 year = {2016}
}

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TY  - JOUR
T1  - First-Principles Calculation for Thermodynamic Properties of LiD
AU  - Lei Jie-Hong
AU  - Gu Yuqiu
Y1  - 2016/05/19
PY  - 2016
N1  - https://doi.org/10.11648/j.ijmsa.20160503.12
DO  - 10.11648/j.ijmsa.20160503.12
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 125
EP  - 128
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20160503.12
AB  - In this paper, the lattice parameter and bulk modulus of LiD at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, the thermodynamic properties of the LiD are predicted. The dependences of the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.
VL  - 5
IS  - 3
ER  -

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Author Information

Lei Jie-Hong

Research Center of Laser Fusion, National Key Laboratory of Laser Fusion, CAEP, Mianyang, China
Gu Yuqiu

Research Center of Laser Fusion, National Key Laboratory of Laser Fusion, CAEP, Mianyang, China

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APA Style

Lei Jie-Hong, Gu Yuqiu. (2016). First-Principles Calculation for Thermodynamic Properties of LiD. International Journal of Materials Science and Applications, 5(3), 125-128. https://doi.org/10.11648/j.ijmsa.20160503.12

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ACS Style

Lei Jie-Hong; Gu Yuqiu. First-Principles Calculation for Thermodynamic Properties of LiD. Int. J. Mater. Sci. Appl. 2016, 5(3), 125-128. doi: 10.11648/j.ijmsa.20160503.12

Copy | Download

AMA Style

Lei Jie-Hong, Gu Yuqiu. First-Principles Calculation for Thermodynamic Properties of LiD. Int J Mater Sci Appl. 2016;5(3):125-128. doi: 10.11648/j.ijmsa.20160503.12

Copy | Download

@article{10.11648/j.ijmsa.20160503.12,
  author = {Lei Jie-Hong and Gu Yuqiu},
  title = {First-Principles Calculation for Thermodynamic Properties of LiD},
  journal = {International Journal of Materials Science and Applications},
  volume = {5},
  number = {3},
  pages = {125-128},
  doi = {10.11648/j.ijmsa.20160503.12},
  url = {https://doi.org/10.11648/j.ijmsa.20160503.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20160503.12},
  abstract = {In this paper, the lattice parameter and bulk modulus of LiD at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, the thermodynamic properties of the LiD are predicted. The dependences of the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.},
 year = {2016}
}

Copy | Download

TY  - JOUR
T1  - First-Principles Calculation for Thermodynamic Properties of LiD
AU  - Lei Jie-Hong
AU  - Gu Yuqiu
Y1  - 2016/05/19
PY  - 2016
N1  - https://doi.org/10.11648/j.ijmsa.20160503.12
DO  - 10.11648/j.ijmsa.20160503.12
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 125
EP  - 128
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20160503.12
AB  - In this paper, the lattice parameter and bulk modulus of LiD at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, the thermodynamic properties of the LiD are predicted. The dependences of the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.
VL  - 5
IS  - 3
ER  -

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