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Third-order elastic constants and anharmonic properties of three fcc high-entropy alloys from first-principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2018 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 764, p. 906-912Article in journal (Refereed) Published
Abstract [en]

Third-order elastic constants (TOECs) are very important for understanding the nonlinear mechanical response of materials and evaluating the anharmonicity of crystal lattices. Here, we are concerned with investigating the six independent TOECs and related anharmonic properties of three face-centered cubic (fcc) high-entropy alloys (HEAs), namely CrFeCoNi, CrMnFeCoNi, and Cr10Mn40Fe40C10, using density-functional simulations. To benchmark computational accuracy, three ab initio codes are used to obtain the complete set of TOECs for fcc Ni. For the HEAs, we observe that the TOECs C-123 and C-456 are positive, and C-123 is particularly large. The Cauchy relations for the TOECs are partially satisfied for the three studied HEAs. With the help of the derived TOECs, the average TOECs for an isotropic polycrystal are estimated. Using the obtained TOECs, we reveal the pressure derivatives of the effective second-order elastic constants and polycrystalline moduli as well as derive the nonlinearity constant delta. The obtained pressure derivative of bulk modulus agrees very well with the available experimental data for CrMnFeCoNi. For the three considered HEAs, delta along high-symmetry directions orders as delta([011]) > delta([111]) > delta ([100]).

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 764, p. 906-912
Keywords [en]
Third-order elastic constants, Anharmonic properties, High-entropy alloys, Density-functional theory
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URN: urn:nbn:se:kth:diva-235867DOI: 10.1016/j.jallcom.2018.06.122ISI: 000444058300110Scopus ID: 2-s2.0-85048743921OAI: oai:DiVA.org:kth-235867DiVA, id: diva2:1255127
Note

QC 20181011

Available from: 2018-10-11 Created: 2018-10-11 Last updated: 2018-12-03Bibliographically approved

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Li, Xiaoqing

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