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Effects of local re...
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Zhang, JingKTH,Materialvetenskap
(author)
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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LIBRIS-ID:oai:DiVA.org:kth-290567
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-290567URI
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Language:English
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Summary in:English
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Subject category:vet swepub-contenttype
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Subject category:ovr swepub-publicationtype
Notes
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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.
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Korzhavyi, Pavel A.,1966-KTH,Materialvetenskap(Swepub:kth)u17nfa0i
(author)
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He, JunjingKTH,Materialvetenskap(Swepub:kth)u105m8vh
(author)
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KTHMaterialvetenskap
(creator_code:org_t)
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