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Applied Physics Letters / Volume 97 / Issue 21 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 97, 211908 (2010); http://dx.doi.org/10.1063/1.3514238 (3 pages)

An ab initio study of the elastic behavior of single crystal group (IV) diborides at elevated temperatures

Manny Gonzales, Jack Chessa, and C. V. Ramana

Department of Mechanical Engineering, The University of Texas at El Paso, 500 W. University Ave., El Paso, Texas 79968, USA

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(Received 26 May 2010; accepted 20 October 2010; published online 24 November 2010)

We report on an ab initio molecular dynamics study of the lattice parameters, thermal expansion coefficients, and elastic constants of ZrB2, TiB2, and HfB2 ceramics at ultrahigh temperatures (up to 2200 K). Equilibrium lattice parameters of the ceramics are determined at finite temperatures. A finite strain method is used to extract the stiffness tensor of the ceramics. The results obtained for ZrB2 and TiB2 agree well with experimental results reported in the literature. Our work demonstrate that accurate properties may be obtained from a statistical averaging of the lattice parameters alone neglecting phonon interactions.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, ceramics, elastic constants, hafnium compounds, high-temperature effects, internal stresses, lattice constants, molecular dynamics method, thermal expansion, titanium compounds, zirconium compounds

PACS

  • 81.40.Jj

    Elasticity and anelasticity, stress-strain relations

  • 62.20.dq

    Other elastic constants

  • 61.66.Fn

    Inorganic compounds

  • 65.40.De

    Thermal expansion; thermomechanical effects

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3514238

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.
    N. L. Okamoto, M. Kusakari, K. Tanaka, H. Inui, M. Yamaguchi, and S. Otani, J. Appl. Phys. 93, 88 (2003)JAPIAU000093000001000088000001.

    P. Vajeeston, P. Ravindran, C. Ravi, and R. Asokamani1, Phys. Rev. B 63, 045115 (2001).

    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

    P. Carrier, J. F. Justo, and R. M. Wentzcovitch, Phys. Rev. B 78, 144302 (2008).


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