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First-principles study of the third-order elastic constants and related anharmonic properties in refractory high-entropy alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2018 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 142, p. 29-36Article in journal (Refereed) Published
Abstract [en]

The third-order elastic constants (TOECs) and elastic anharmonic behavior in four body-centered cubic refractory high-entropy alloys (HEAs) based on elements of the fourth, fifth, and sixth groups are investigated using density-functional simulations. We find that the values of the TOECs C111 are the largest in magnitude among the studied six independent TOECs and strongly increase with increasing average valence electron concentration (VEC). Interestingly, the TOEC C456 undergos a sign change as a function of the VEC. Using the obtained TOECs, we investigate the mode Grüneisen constants γi as well as the low temperature limit γ¯, derive the long-wavelength acoustic nonlinearity parameters β, and reveal the pressure derivatives of effective elastic constants and polycrystalline moduli as a function of the VEC. Our results show that β displays a different directional order along the pure mode [100], [110], and [111] directions for the four considered refractory HEAs. Furthermore, we show that the directional order of β is not correlated to the crystal symmetry. With the help of the obtained pressure derivatives of polycrystalline moduli, we predict the low temperature volume expansion coefficient. 

Place, publisher, year, edition, pages
Acta Materialia Inc , 2018. Vol. 142, p. 29-36
Keyword [en]
Anharmonic properties, Density-functional theory, High-entropy alloys, Third-order elastic constants, Crystal symmetry, Elastic constants, Entropy, Refractory alloys, Refractory materials, Temperature, Acoustic nonlinearity parameters, Anharmonic, Effective elastic constants, First-principles study, High entropy alloys, Low temperature limit, Third order elastic constants, Valence electron concentration, Density functional theory
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-216811DOI: 10.1016/j.actamat.2017.09.041ISI: 000415776700004Scopus ID: 2-s2.0-85030087232OAI: oai:DiVA.org:kth-216811DiVA, id: diva2:1162807
Note

Export Date: 24 October 2017; Article; Funding details: 2016-00236, VR, Vetenskapsrådet; Funding text: The Swedish Research Council (Grant No.2016-00236) is acknowledged for financial support. The simulations were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Centre in Linköping. QC 20171205

Available from: 2017-12-05 Created: 2017-12-05 Last updated: 2017-12-05Bibliographically approved

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