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Journal of Applied Physics / Volume 107 / Issue 9 / ARTICLES / Structural, Mechanical, Thermodynamic, and Optical Properties of Condensed Matter

J. Appl. Phys. 107, 093509 (2010); http://dx.doi.org/10.1063/1.3407560 (10 pages)

Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

Cui-E Hu1,2, Zhao-Yi Zeng1,2, Lin Zhang1, Xiang-Rong Chen2, Ling-Cang Cai1, and Dario Alfè3

1National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, People's Republic of China
2Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610065, People's Republic of China
3Department of Earth Sciences and Department of Physics and Astronomy, Materials Simulation Laboratory and London Centre for Nanotechnology, University College London, Gower street, WC1E 6BT, London, United Kingdom

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(Received 23 January 2010; accepted 24 March 2010; published online 4 May 2010)

We report a detailed first-principles calculation to investigate the structures, elastic constants, and phase transition of Ti. The axial ratios of both α-Ti and ω-Ti are nearly constant under hydrostatic compression, which confirms the latest experimental results. From the high pressure elastic constants, we find that the α-Ti is unstable when the applied pressures are larger than 24.2 GPa, but the ω-Ti is mechanically stable at all range of calculated pressure. The calculated phonon dispersion curves agree well with experiments. Under compression, we captured a large softening around Γ point of α-Ti. When the pressure is raised to 35.9 GPa, the frequencies around the Γ point along Γ-M-K and Γ-A in transverse acoustical branches become imaginary, indicating a structural instability. Within quasiharmonic approximation, we obtained the full phase diagram and accurate thermal equations of state of Ti. The phase transition ω-Ti→α-Ti→β-Ti at zero pressure occurs at 146 K and 1143 K, respectively. The predicted triple point is at 9.78 GPa, 931 K, which is close to the experimental data. Our thermal equations of state confirm the available experimental results and are extended to a wider pressure and temperature range.

© 2010 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. DETAILS OF CALCULATIONS AND MODELS
  3. RESULTS AND DISCUSSION
    1. Structural properties
    2. Elastic properties
    3. Phonon dispersions
    4. Phase diagram
    5. Thermal EOS
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, elastic constants, lattice dynamics, phase diagrams, phase transformations, phonon dispersion relations, softening, titanium

PACS

  • 81.40.Jj

    Elasticity and anelasticity, stress-strain relations

  • 62.20.dq

    Other elastic constants

  • 81.30.Bx

    Phase diagrams of metals, alloys, and oxides

  • 63.20.D-

    Phonon states and bands, normal modes, and phonon dispersion

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3407560

PUBLICATION DATA

ISSN

0021-8979 (print)  
1089-7550 (online)

Publisher

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

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