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Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study
Beihang Univ, Sch Mat Sci & Engn, Key Lab Aerosp Mat & Performance,Minist Ind & Inf, Minist Educ,Key Lab High Temp Struct Mat & Coatin, Beijing 100191, Peoples R China;Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China.
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
Beihang Univ, Sch Mat Sci & Engn, Key Lab Aerosp Mat & Performance,Minist Ind & Inf, Minist Educ,Key Lab High Temp Struct Mat & Coatin, Beijing 100191, Peoples R China.
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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 thermomechanical properties of the disordered gamma 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
2019. Vol. 158, p. 140-148
Keywords [en]
Solid solution, Bulk modulus, Stacking fault energy, Twinning, First-principles calculations, Superalloys
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-375797DOI: 10.1016/j.commatsci.2018.11.027ISI: 000456022400017OAI: oai:DiVA.org:uu-375797DiVA, id: diva2:1289071
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research VINNOVAThe Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Carl Tryggers foundation Available from: 2019-02-15 Created: 2019-02-15 Last updated: 2019-02-15Bibliographically approved

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Vitos, Levente

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