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Effects of local relaxation on lattice parameter and elastic properties of Ni-W alloys at high temperature: A first-principles study
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- Zhang, Jing (author)
- KTH,Materialvetenskap
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- Korzhavyi, Pavel A., 1966- (author)
- KTH,Materialvetenskap
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- He, Junjing (author)
- KTH,Materialvetenskap
- (creator_code:org_t)
- English.
- Other publication (other academic/artistic)
Abstract
Subject headings
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- Temperature-dependent properties are very useful in modeling the behavior of materials servicing at high temperature such as nickel-based superalloys. Besides, for predicting the mechanical properties of such alloys, experimental data at high temperature are very important, but scarce. For Ni-W alloys, both experimental and computational data are very rare. In this work, first-principles calculations are combined with a quasi-harmonic Debye model to evaluate the Helmholtz free energy of paramagnetic Ni-W binary solid solutions as a function of temperature, volume, and W content. Local relaxation around W atoms, which has often been ignored in electronic structure calculations for alloys, is considered in this work using supercell models. The effect of W on elastic properties has been analyzed, to evaluate the contributions due to local relaxation around W atoms. The calculated trends of bulk modulus and stiffness constants C11 and C12 to increase with W concentration are in good agreement with experimental measurements.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
Keyword
- Ni-W solid solutions; elastic properties; lattice misfit; local relaxation; first principles calculations; high temperature.
- Teknisk materialvetenskap
- Materials Science and Engineering
Publication and Content Type
- vet (subject category)
- ovr (subject category)
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