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Free energy of metals from quasi-harmonic models of thermal disorder
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- Korzhavyi, Pavel A., 1966- (author)
- KTH,Materialvetenskap
-
- Zhang, Jing (author)
- KTH,Materialvetenskap
- (creator_code:org_t)
- 2021-01-21
- 2021
- English.
- In: Metals. - : MDPI AG. - 2075-4701. ; 11:2, s. 195-
- Journal article (peer-reviewed)
Abstract
Subject headings
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- A simple modelling method to extend first-principles electronic structure calculations to finite temperatures is presented. The method is applicable to crystalline solids exhibiting complex thermal disorder and employs quasi-harmonic models to represent the vibrational and magnetic free energy contributions. The main outcome is the Helmholtz free energy, calculated as a function of volume and temperature, from which the other related thermophysical properties (such as temperature-dependent lattice and elastic constants) can be derived. Our test calculations for Fe, Ni, Ti, and W metals in the paramagnetic state at temperatures of up to 1600 K show that the predictive capability of the quasi-harmonic modelling approach is mainly limited by the electron density functional approximation used and, in the second place, by the neglect of higher-order anharmonic effects. The developed methodology is equally applicable to disordered alloys and ordered compounds and can therefore be useful in modelling realistically complex materials.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
Keyword
- Quasi-harmonic approximation; Debye model; First-principles calculations; Helmholtz free energy; thermophysical properties; cubic metals.
- Teknisk materialvetenskap
- Materials Science and Engineering
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- ref (subject category)
- art (subject category)
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