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Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys.

ABSTRACT: Recently developed high-entropy alloys (HEAs) consisting of multiple principal elements represent a new field of metallurgy and have demonstrated appealing properties for a wide range of applications. Using ab initio alloy theory, we reveal the alloying effect on the elastic properties and the ideal tensile strength (ITS) in the [001] direction of four body-centered cubic (bcc) refractory HEAs based on Zr, V, Ti, Nb, and Hf. We find that these HEAs show high elastic anisotropy and large positive Cauchy pressure, suggesting good extrinsic ductility. Starting from ZrNbHf, it is found that the ITS decreases with equimolar Ti addition. On the other hand, if both Ti and V are added to ZrNbHf, the ITS is enhanced by about 42%. An even more captivating effect is the ITS increase by about 170%, if Ti and V are substituted for Hf. The alloying effect on the ITS is explained by the d-band filling. An intrinsic brittle-to-ductile transition is found in terms of the failure mode under uniaxial tension. These investigations suggest that intrinsically ductile HEAs with high ideal strength can be achieved by controlling the proportion of group four elements to group five elements.

SUBMITTER: Li X

PROVIDER: S-EPMC4510575 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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Project description:GeTe-based and PbSe-based high-entropy compounds have outstanding thermoelectric (TE) performance and crucial applications in mid and high temperatures. Recently, the optimization of TE performance of high-entropy compounds has been focused on reducing thermal conductivity by strengthening the phonon scattering process to improve TE performance. We report a first-principles investigation on nine GeTe-based high-entropy chalcogenide solid solutions constituted of eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) and 13 PbSe-based high-entropy chalcogenide solid solutions: Pb0.99-ySb0.012SnySe1-2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, and y = 0) and Pb0.99-ySb0.012SnySe1-2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 and x = 0.25). We have investigated the mechanical properties focusing on Debye temperature (ΘD), thermal conductivity (κ), Grüneisen parameter (γα), dominant phonon wavelength (λdom), and melting temperature (Tm). We find that the lattice thermal conductivity is significantly reduced when GeTe is alloyed into the following compositions: Ge0.75Sb0.13Pb0.12Te, Ge0.61Ag0.11Sb0.13Pb0.12Bi0.01Te, and Ge0.61Ag0.11Sb0.13Pb0.12Mn0.05Bi0.01Te. This reduction is due to the mass increase and strain fluctuations. The results also show that Ge0.61Ag0.11Sb0.13Pb0.12Bi0.01Te solid solution has the lowest Young's modulus (30.362 GPa), bulk and shear moduli (18.626 and 12.359 GPa), average sound velocity (1653.128 m/sec), Debye temperature (151.689 K), lattice thermal conductivity (0.574 W.m-1.K-1), dominant phonon wavelength (0.692 Å), and melting temperature (535.91 K). Moreover, Ge0.61Ag0.11Sb0.13Pb0.12Bi0.01Te has the highest Grüneisen parameter with a reduced and temperature-independent lattice thermal conductivity. The positive correlation between ΘD and κ is revealed. Alloying of PbSe-based high-entropy by Sb, Sn, Te, and S atoms at the Se and Pb sites resulted in much higher shear strains resulted in the reduction of phonon velocity, a reduced ΘD, and a lower lattice thermal conductivity.

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Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys.

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