1997
DOI: 10.1080/13642819708202327
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Thermal expansion and the equation of state of Ir and Rh

Abstract: The simplest anharmonic characteristics of Ir and Rh are discussed in the framework of a previously developed simple pseudopotential model which describes the elastic moduli, phonon spectra and the lattice heat capacity in the harmonic approximation of these metals succesfully. The microscopic Gruneisen parameters, the dependences of the elastic moduli on pressure, the coefficient of thermal expansion and the equations of state at the finite temperatures have been calculated. The ab initio calculations of the … Show more

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Cited by 7 publications
(4 citation statements)
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“…Our results are in excellent agreement with the results obtained by Katsnelson et al [38] using I for all compression range and in excellent agreement for smaller compressions up to 20% and in reasonably good agreement at higher compressions using MI. From above comparison, we find that our re-116401-4 sults are better than other theoretical results, [38,39] which confirm the applicability of local form of the pseudopotential used in the present calculation which has only one adjustable parameter r c (core radius). Further, EOS is a test of approximations used in the theory for the electron-electron interaction which seems to be properly accounted for.…”
Section: Presentsupporting
confidence: 92%
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“…Our results are in excellent agreement with the results obtained by Katsnelson et al [38] using I for all compression range and in excellent agreement for smaller compressions up to 20% and in reasonably good agreement at higher compressions using MI. From above comparison, we find that our re-116401-4 sults are better than other theoretical results, [38,39] which confirm the applicability of local form of the pseudopotential used in the present calculation which has only one adjustable parameter r c (core radius). Further, EOS is a test of approximations used in the theory for the electron-electron interaction which seems to be properly accounted for.…”
Section: Presentsupporting
confidence: 92%
“…To the best of our knowledge, for the first time, in this paper, we have carried out the study of thermal expansion of Ir up to melting temperature because, at higher temperatures, the experimental results of β P change appreciably and the theoretical studies are limited up to 900 K. By conducting a detailed comparison of our results with experimental results, we find that our results are almost identical to experimental results obtained by Touloukian et al (recommended values) up to 1500 K. [34] The maximum deviation of our computed results with the results obtained by Touloukian et al is 6.9% at 2500 K. The results obtained by Arblaster [35] are also in good agreement with 2.78% variation at 2500 K. The results obtained by Caldwell [36] are in excellent agreement with our computed results up to 1300 K. The results obtained by Halvorson [37] are in excellent agreement with our theoretical results at low temperature and high temperature with maximum deviation of 1.05% at 1800 K. Our computed results are also better than the theoretical results obtained by Ferah et al [5] and Katsnelson et al [38] Ferah et al [5] used molecular dynamics simulations by using modified Morse potential and employed embedded atom method (EAM) to study temperature variation of thermal expansion. Katsnelson et al [38] used pseudopotential obtained by Ivanov et al (I) and modified form of the pseudopotential of Ivanov et al (MI) to study the temperature variation of thermal expansion. From such detailed comparisons, we find that the simple method used in this paper properly accounts for anharmonic effects.…”
Section: Presentsupporting
confidence: 90%
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