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  • Theoretical tensile strength under isotropic (hydrostatic) loading of copper crystal is evaluated as a stress at the onset of dynamical instability in the lattice. In this paper, the mechanical stability is assessed by using phonon spectra that are calculated for different values of strain from first principles. The pseudopotential plane wave code Abinit, based on the density functional theory, is used for this purpose. Dynamical matrices that are used to construct dispersion curves are calculated by means of linear response method. The obtained results are consistent with the analysis of elastic stability.
  • Theoretical tensile strength under isotropic (hydrostatic) loading of copper crystal is evaluated as a stress at the onset of dynamical instability in the lattice. In this paper, the mechanical stability is assessed by using phonon spectra that are calculated for different values of strain from first principles. The pseudopotential plane wave code Abinit, based on the density functional theory, is used for this purpose. Dynamical matrices that are used to construct dispersion curves are calculated by means of linear response method. The obtained results are consistent with the analysis of elastic stability. (en)
Title
  • Study of Dynamic Stability of Cu Crystal under Isotropic Loading
  • Study of Dynamic Stability of Cu Crystal under Isotropic Loading (en)
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  • Study of Dynamic Stability of Cu Crystal under Isotropic Loading
  • Study of Dynamic Stability of Cu Crystal under Isotropic Loading (en)
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  • RIV/00216305:26210/11:PU95474!RIV12-MSM-26210___
http://linked.open...avai/riv/aktivita
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  • P(GD106/09/H035), S
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  • 233055
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  • RIV/00216305:26210/11:PU95474
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  • mechanical stability, isotropic loading, phonon spectra, first principles calculations (en)
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  • [238EC2A8EC66]
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  • Brno
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  • Brno
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  • Víceúrovňový design pokrokových materiálů 2011
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  • Černý, Miroslav
  • Řehák, Petr
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number of pages
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  • Neuveden
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  • 978-80-87434-04-8
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  • 26210
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