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

Appl. Phys. Lett. 96, 261906 (2010); http://dx.doi.org/10.1063/1.3459960 (3 pages)

MN+1AXN(M = Ti,A = Al,X = H) phase class materials with hydrogen: Ti4AlH3 and Ti3AlH2

M. Ramzan1 and R. Ahuja1,2

1Department of Physics and Materials Science, Condensed Matter Theory Group, Uppsala University, P.O. Box 530, SE-751 21 Uppsala, Sweden
2Department of Materials and Engineering, Applied Materials Physics, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden

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(Received 9 April 2010; accepted 11 June 2010; published online 30 June 2010)

To date more than 50 MAX phases known to exist but all of those are consist of nitrides or carbides. We present a modified type of these phases, Ti4AlH3 and Ti3AlH2, having hydrides in their composition, by our density functional theory (DFT) calculations. We study the structural stability, electronic structure, elastic, thermal, and mechanical properties of these materials which are comparable with well known phases: Ti3SiC2, Ti4AlN3, and Ti3AlC2. Moreover, these materials can also be studied for hydrogen storage purposes. We hope that our work will be helpful to discover the other types of such phases which are important from the technological and industrial point of view.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

crystal structure, density functional theory, elastic moduli, electronic structure, hydrogen storage, mechanical properties, thermal properties

PACS

  • 62.20.de

    Elastic moduli

  • 62.20.-x

    Mechanical properties of solids

  • 65.40.-b

    Thermal properties of crystalline solids

  • 61.50.Ah

    Theory of crystal structure, crystal symmetry; calculations and modeling

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 61.66.Fn

    Inorganic compounds

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3459960

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.
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    M. W. Barsoum, A. Murugaiah, S. R. Kalidindi, and T. Zhen, Phys. Rev. Lett. 92, 255508 (2004).

    S. Li, R. Ahuja, M. W. Barsoum, P. Jena, and B. Johansson, Appl. Phys. Lett. 92, 221907 (2008)APPLAB000092000022221907000001.

    P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).

    B. Holm, R. Ahuja, Y. Yourdshahyan, B. Johansson, and B. I. Lundqvist, Phys. Rev. B 59, 12777 (1999).

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