Diaspore crystal structure and compressibility at high pressures and high temperature

Ming Li, Karim Snoussi, Lixin Li, Huixin Wang, Wuming Yang, Chunxiao Gao

Research output: Contribution to journalArticle

Abstract

We have determined the unit-cell parameters of diaspore α -AlO(OH) at high pressures (13.5-27.8 GPa) and at high temperature (1900 K). Experimental data are compared with the theoretically predicted crystal structure variations derived from density functional theory (DFT) calculations. The experimental analysis establishes that the a axial direction is more compressible than the b and c axial directions in the low-pressure range (13.5-18 GPa) and at 1900 K, whereas all three directions show similar behaviors in the high-pressure range (18-27.8 GPa). The diaspore isothermal bulk modulus KT values are 137.6 GPa, 124.8 GPa, and 141.3 GPa, respectively, at 300 K, at 1900 K, and again at 300 K after quenching. By comparison, the diaspore isothermal bulk modulus KT computed at 300 K and at ambient pressure in the framework of the plane-wave pseudopotential approach is equal to 129.3 GPa.

Original languageEnglish (US)
Article number261902
JournalApplied Physics Letters
Volume96
Issue number26
DOIs
StatePublished - Jun 28 2010
Externally publishedYes

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compressibility
bulk modulus
crystal structure
pseudopotentials
temperature
plane waves
low pressure
quenching
density functional theory
cells

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Diaspore crystal structure and compressibility at high pressures and high temperature. / Li, Ming; Snoussi, Karim; Li, Lixin; Wang, Huixin; Yang, Wuming; Gao, Chunxiao.

In: Applied Physics Letters, Vol. 96, No. 26, 261902, 28.06.2010.

Research output: Contribution to journalArticle

Li, Ming ; Snoussi, Karim ; Li, Lixin ; Wang, Huixin ; Yang, Wuming ; Gao, Chunxiao. / Diaspore crystal structure and compressibility at high pressures and high temperature. In: Applied Physics Letters. 2010 ; Vol. 96, No. 26.
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