First Principles Investigation on Thermodynamic Properties and Stacking Fault Energy of Paramagnetic Nickel at High Temperatures

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Zhang, JingKTH,Materialvetenskap (author)

First Principles Investigation on Thermodynamic Properties and Stacking Fault Energy of Paramagnetic Nickel at High Temperatures

Article/chapterEnglish2020

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2020-02-28
MDPI,2020
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LIBRIS-ID:oai:DiVA.org:kth-277995
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-277995URI
https://doi.org/10.3390/met10030319DOI

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Language:English
Summary in:English

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Subject category:art swepub-publicationtype

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QC 20200703
Reliable data on the temperature dependence of thermodynamic properties of alloy phases are very useful for modeling the behavior of high-temperature materials such as nickel-based superalloys. Moreover, for predicting the mechanical properties of such alloys, additional information on the energy of lattice defects (e.g., stacking faults) at high temperatures is highly desirable, but difficult to obtain experimentally. In this study, we use first-principles calculations, in conjunction with a quasi-harmonic Debye model, to evaluate the Helmholtz free energy of paramagnetic nickel as a function of temperature and volume, taking into account the electronic, magnetic, and vibrational contributions. The thermodynamic properties of Ni, such as the equilibrium lattice parameter and elastic moduli, are derived from the free energy in the temperature range from 800 to 1600 K and compared with available experimental data. The derived temperature dependence of the lattice parameter is then used for calculating the energies of intrinsic and extrinsic stacking faults in paramagnetic Ni. The stacking fault energies have been evaluated according to three different methodologies, the axial-next-nearest-neighbor Ising (ANNNI) model, the tilted supercell approach, and the slab supercell approach. The results show that the elastic moduli and stacking fault energies of Ni decrease with increasing temperature. This "softening" effect of temperature on the mechanical properties of nickel is mainly due to thermal expansion, and partly due to magnetic free energy contribution.

Subject headings and genre

TEKNIK OCH TEKNOLOGIER Industriell bioteknik hsv//swe
ENGINEERING AND TECHNOLOGY Industrial Biotechnology hsv//eng
nickel
elastic properties
stacking fault energy
temperature dependence

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Korzhavyi, Pavel A.,1966-KTH,Materialvetenskap,Inst Met Phys, Ural Div RAS, Ekaterinburg 620219, Russia(Swepub:kth)u17nfa0i (author)
KTHMaterialvetenskap (creator_code:org_t)

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In:Metals: MDPI10:32075-4701

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