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
- 21Citations
- 32Captures
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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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0022369710004294; http://dx.doi.org/10.1016/j.jpcs.2010.12.004; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=79251599272&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0022369710004294; https://dx.doi.org/10.1016/j.jpcs.2010.12.004
Elsevier BV
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