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Applied Physics Letters / Volume 96 / Issue 26 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 96, 261902 (2010); http://dx.doi.org/10.1063/1.3457919 (3 pages)

Diaspore crystal structure and compressibility at high pressures and high temperature

Ming Li1,2, Karim Snoussi3, Lixin Li1, Huixin Wang1, Wuming Yang1, and Chunxiao Gao2

1College of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454000, People’s Republic of China
2State Key Laboratory for Superhard Materials, Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, People’s Republic of China
3Japan Science and Technology Agency, NSEP Aoba Incubation Square, 468-15 Aramaki Aza Aoba, Aobaku, Sendai, Miyagi 980-0845, Japan

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(Received 3 March 2010; accepted 6 June 2010; published online 28 June 2010)

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.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

aluminium compounds, compressibility, crystal structure, density functional theory, elastic moduli, pseudopotential methods, quenching (thermal)

PACS

  • 81.40.Lm

    Deformation, plasticity, and creep

  • 81.40.Jj

    Elasticity and anelasticity, stress-strain relations

  • 62.20.de

    Elastic moduli

  • 81.40.Gh

    Other heat and thermomechanical treatments

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3457919

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    A. L. Ruoff and C. A. Vanderborgh, Phys. Rev. Lett. 66, 754 (1991).


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