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Elastic, thermal and structural properties of platinum

Journal of Physics and Chemistry of Solids, ISSN: 0022-3697, Vol: 72, Issue: 3, Page: 169-175
2011
  • 21
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Metrics Details

  • Citations
    21
    • Citation Indexes
      21
  • Captures
    32

Article Description

The thermal equation of state (EOS) for platinum has been calculated to 300 GPa and 3000 K using ab initio molecular dynamics employing the local density approximation (LDA) and the projector augmented-wave methods (PAW). Direct ab initio molecular dynamics avoids the simplifying assumptions inherent in empirical treatments of thermoelasticity. A third-order Birch–Murnaghan equation EOS fitted to the 300 K data yielded an isothermal bulk modulus of B T0 =290.8 GPa and a pressure derivative of B T ′=5.11, which are in better agreement with the measured values than those obtained by previous calculations. The high-temperature data were fitted to a thermal pressure EOS and a Mie–Grüneisen–Debye EOS. The resulting calculated thermal expansion coefficient, α 0, temperature derivative of the isothermal bulk modulus, ( ∂B T / ∂T) V, and second temperature derivative of the pressure, ( ∂ 2 P / ∂T 2 ) V, were 1.94×10 −5 K −1, −0.0038 GPa K −1, and 1.7×10 −7 GPa 2 K −2, respectively. A fit to the Mie–Grüneisen–Debye EOS yielded values for the Grüneisen parameter, γ 0, and its volume dependence parameter, q, of 2.18 and 1.75, respectively. An analysis of our data revealed a strong volume dependence of the thermal pressure of platinum. We also present a qualitative analysis of the effects of intrinsic anharmonicity from the calculated Grüneisen parameter at high temperatures.

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