First-principles calculation of the lattice parameters of graphite at high temperature and high pressure

Bin Xu; Xiaohong Fan; Yong Xu; Xiaofei Guo; Tongguang Zhai

doi:10.1080/10584587.2014.903768

First-principles calculation of the lattice parameters of graphite at high temperature and high pressure

Bin Xu
, Xiaohong Fan
, Yong Xu
, Xiaofei Guo
, Tongguang Zhai

Chemical and Materials Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

The lattice parameters of graphite at high temperature and high pressure were computed using ab initio density-functional theory with the generalized gradient approximation and the local density approximation respectively. Good agreement was achieved between the calculated and experimental results in lattice parameters a, with the maximum relative differences being 1.2%. Meanwhile, the calculated lattice parameters c were also reasonably consistent with the experimental results with the maximum relative difference being 8.9%. It was also found that both a and c/a increased slowly with temperature, but decreased dramatically with pressure, indicating the greater impact of pressure on the lattice parameters.

Original language	English
Pages (from-to)	14-19
Number of pages	6
Journal	Integrated Ferroelectrics
Volume	154
Issue number	1
DOIs	https://doi.org/10.1080/10584587.2014.903768
State	Published - Jun 13 2014

Bibliographical note

Funding Information:
This work was supported by the National Natural Science Foundation of China under grant No. 50972084 and the Natural Science Foundation of Shandong Province of China under grant No. ZR2010EM050.

Funding

This work was supported by the National Natural Science Foundation of China under grant No. 50972084 and the Natural Science Foundation of Shandong Province of China under grant No. ZR2010EM050.

Funders	Funder number
National Natural Science Foundation of China (NSFC)	50972084
Natural Science Foundation of Shandong Province	ZR2010EM050

Keywords

Density functional theory
First principles
Graphite
High temperature and high pressure
Lattice parameters

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Control and Systems Engineering
Ceramics and Composites
Condensed Matter Physics
Electrical and Electronic Engineering
Materials Chemistry

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10.1080/10584587.2014.903768

Cite this

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title = "First-principles calculation of the lattice parameters of graphite at high temperature and high pressure",

abstract = "The lattice parameters of graphite at high temperature and high pressure were computed using ab initio density-functional theory with the generalized gradient approximation and the local density approximation respectively. Good agreement was achieved between the calculated and experimental results in lattice parameters a, with the maximum relative differences being 1.2\%. Meanwhile, the calculated lattice parameters c were also reasonably consistent with the experimental results with the maximum relative difference being 8.9\%. It was also found that both a and c/a increased slowly with temperature, but decreased dramatically with pressure, indicating the greater impact of pressure on the lattice parameters.",

keywords = "Density functional theory, First principles, Graphite, High temperature and high pressure, Lattice parameters",

author = "Bin Xu and Xiaohong Fan and Yong Xu and Xiaofei Guo and Tongguang Zhai",

note = "Funding Information: This work was supported by the National Natural Science Foundation of China under grant No. 50972084 and the Natural Science Foundation of Shandong Province of China under grant No. ZR2010EM050.",

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doi = "10.1080/10584587.2014.903768",

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AU - Xu, Bin

AU - Fan, Xiaohong

AU - Xu, Yong

AU - Guo, Xiaofei

AU - Zhai, Tongguang

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China under grant No. 50972084 and the Natural Science Foundation of Shandong Province of China under grant No. ZR2010EM050.

PY - 2014/6/13

Y1 - 2014/6/13

N2 - The lattice parameters of graphite at high temperature and high pressure were computed using ab initio density-functional theory with the generalized gradient approximation and the local density approximation respectively. Good agreement was achieved between the calculated and experimental results in lattice parameters a, with the maximum relative differences being 1.2%. Meanwhile, the calculated lattice parameters c were also reasonably consistent with the experimental results with the maximum relative difference being 8.9%. It was also found that both a and c/a increased slowly with temperature, but decreased dramatically with pressure, indicating the greater impact of pressure on the lattice parameters.

AB - The lattice parameters of graphite at high temperature and high pressure were computed using ab initio density-functional theory with the generalized gradient approximation and the local density approximation respectively. Good agreement was achieved between the calculated and experimental results in lattice parameters a, with the maximum relative differences being 1.2%. Meanwhile, the calculated lattice parameters c were also reasonably consistent with the experimental results with the maximum relative difference being 8.9%. It was also found that both a and c/a increased slowly with temperature, but decreased dramatically with pressure, indicating the greater impact of pressure on the lattice parameters.

KW - Density functional theory

KW - First principles

KW - Graphite

KW - High temperature and high pressure

KW - Lattice parameters

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DO - 10.1080/10584587.2014.903768

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VL - 154

SP - 14

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JO - Integrated Ferroelectrics

JF - Integrated Ferroelectrics

IS - 1

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First-principles calculation of the lattice parameters of graphite at high temperature and high pressure

Abstract

Bibliographical note

Funding

Keywords

ASJC Scopus subject areas

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