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Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7724-8299
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2019 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 158, p. 140-148Article in journal (Refereed) Published
Abstract [en]

The mechanical strength of Ni-based single-crystal superalloys under service condition is related to the thermo-mechanical properties of the disordered γ matrix. Here we use density functional theory and quasi-harmonic approximation to determine the temperature-dependent bulk moduli and generalized stacking fault energies (GSFEs) of Ni-Mo solid solutions. We show that the increasing temperatures between 1000 K and 1400 K cause evident reductions in the bulk moduli and planar fault energies of Ni-Mo alloys. Furthermore, their negative slopes versus temperature are gradually diminished with increasing Mo concentration except that of the unstable stacking fault energy. Adopting recent theoretical models for twinning based on GSFE, increasing temperature enhances the twinnability of low-Mo alloys but has limited influences in the case of high-Mo alloys. The composition-dependent thermal expansion, the thermal electronic excitation and the magnetic transition are shown to be the main factors rendering the complex variations in the elastic properties and twinning behavior of Ni-Mo solid solution with temperature.

Place, publisher, year, edition, pages
Elsevier B.V. , 2019. Vol. 158, p. 140-148
Keywords [en]
Bulk modulus, First-principles calculations, Solid solution, Stacking fault energy, Superalloys, Twinning, Binary alloys, Calculations, Density functional theory, Elastic moduli, Mechanical properties, Molybdenum alloys, Nickel alloys, Single crystals, Stacking faults, Thermal expansion, First-principles calculation, First-principles study, Generalized stacking fault energies, Harmonic approximation, Increasing temperatures, Ni-based single crystal superalloy, Stacking fault energies, Thermomechanical properties, Solid solutions
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-248185DOI: 10.1016/j.commatsci.2018.11.027ISI: 000456022400017Scopus ID: 2-s2.0-85056748712OAI: oai:DiVA.org:kth-248185DiVA, id: diva2:1304588
Note

QC 20190412

Available from: 2019-04-12 Created: 2019-04-12 Last updated: 2020-01-30Bibliographically approved

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Li, WeiLi, XiaoqingVitos, Levente

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