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Thermodynamic properties of tin: Part I Experimental investigation, ab-initio modelling of alpha-, beta-phase and a thermodynamic description for pure metal in solid and liquid state from 0 K
NUST MISIS, Russia.
Lomonosov Moscow State Univ, Russia.
Hampton Thermodynam Ltd, England.
Lomonosov Moscow State Univ, Russia.
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2019 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 65, p. 50-72Article in journal (Refereed) Published
Abstract [en]

Thermodynamic data for crystalline white and grey tin were assessed using an extended Einstein model from 0 K. Ab-initio simulations in the framework of density functional theory (DFT) with the quasiharmonic approximation (QHA) were carried out to define the heat capacities for both phases of tin from 0 K up to room temperatures. Good agreement was observed between theoretical and experimental heat capacities, which makes it possible to combine theoretical and experimental data to determine the standard entropies. Data for the liquid phase were described using a two state model. During the assessment, careful analysis of the experimental data was carried out. In order to fulfil the need for a precise evaluation of S-298(o) we needed to use an additional technique using multiple Einstein functions, which allows the experimental heat capacity and enthalpy data for the solid phase to be approximated accurately from 0 K up to the melting point and to estimate solid phase transition entropy and enthalpy which are difficult to measure due to a high activation barrier. Additional measurements of heat capacity were carried out where existing data were scarce.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2019. Vol. 65, p. 50-72
Keywords [en]
Tin; Two state liquid model; Expanded Einstein model; Ab-initio calculation; Adiabatic calorimetry
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:liu:diva-158799DOI: 10.1016/j.calphad.2019.02.003ISI: 000470946700007OAI: oai:DiVA.org:liu-158799DiVA, id: diva2:1337796
Note

Funding Agencies|Ministry of Science and High Education of the Russian Federation [K2-2018-010]; [AAAA-A16-116061750195-2]

Available from: 2019-07-17 Created: 2019-07-17 Last updated: 2019-08-19

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The full text will be freely available from 2021-02-16 11:17
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