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Tensile and shear loading of four fcc high-entropy alloys: A first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 9, article id 094102Article in journal (Refereed) Published
Abstract [en]

Ab initio density-functional calculations are used to investigate the response of four face-centered-cubic (fcc) high-entropy alloys (HEAs) to tensile and shear loading. The ideal tensile and shear strengths (ITS and ISS) of the HEAs are studied by employing first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. We benchmark the computational accuracy against literature data by studying the ITS under uniaxial [110] tensile loading and the ISS for the [11 (2) over tilde](111) shear deformation of pure fcc Ni and Al. For the HEAs, we uncover the alloying effect on the ITS and ISS. Under shear loading, relaxation reduces the ISS by similar to 50% for all considered HEAs. We demonstrate that the dimensionless tensile and shear strengths are significantly overestimated by adopting two widely used empirical models in comparison with our ab initio calculations. In addition, our predicted relationship between the dimensionless shear strength and shear instability are in line with the modified Frenkel model. Using the computed ISS, we derive the half-width of the dislocation core for the present HEAs. Employing the ratio of ITS to ISS, we discuss the intrinsic ductility of HEAs and compare it with a common empirical criterion. We observe a strong linear correlation between the shear instability and the ratio of ITS to ISS, whereas a weak positive correlation is found in the case of the empirical criterion.

Place, publisher, year, edition, pages
American Physical Society, 2018. Vol. 97, no 9, article id 094102
Keywords [en]
Ab-Initio, Theoretical Strength, Ideal Strength, Metals, Approximation, Dislocation, Crystals, Aluminum, Molybdenum, Simulation
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Identifiers
URN: urn:nbn:se:kth:diva-224677DOI: 10.1103/PhysRevB.97.094102ISI: 000426775200002Scopus ID: 2-s2.0-85043990703OAI: oai:DiVA.org:kth-224677DiVA, id: diva2:1192809
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)
Note

QC 20180323

Available from: 2018-03-23 Created: 2018-03-23 Last updated: 2018-03-27Bibliographically approved

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Li, XiaoqingVitos, Levente

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