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Yield strength and misfit volumes of NiCoCr and implications for short-range-order

Binglun Yin1*, William Curtin1*

1 Laboratory for Multiscale Mechanics Modeling, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: binglun.yin@epfl.ch, william.curtin@epfl.ch
DOI10.24435/materialscloud:s4-g3 [version v1]

Publication date: Jan 22, 2021

How to cite this record

Binglun Yin, William Curtin, Yield strength and misfit volumes of NiCoCr and implications for short-range-order, Materials Cloud Archive 2021.14 (2021), doi: 10.24435/materialscloud:s4-g3.

Description

The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which have been attributed to chemical short-range order (SRO). Here, we examine the yield strength and misfit volumes of NiCoCr to determine whether SRO has measurably influenced mechanical properties. Polycrystalline strengths show no systematic trend with different processing conditions. Measured misfit volumes in NiCoCr are consistent with those in random binaries. Yield strength prediction of a random NiCoCr alloy matches well with experiments. Finally, we show that standard spin-polarized density functional theory (DFT) calculations of misfit volumes are not accurate for NiCoCr. This implies that DFT may be inaccurate for other subtle structural quantities such as atom-atom bond distance so that caution is required in drawing conclusions about NiCoCr based on DFT. These findings all lead to the conclusion that, under typical processing conditions, SRO in NiCoCr is either negligible or has no systematic measurable effect on strength.

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Files

File name Size Description
NatComm_NiCoCr_SRO_VASP_least.tar.xz
MD5md5:ee265c7172494502e04caa129ef904ea
21.0 MiB VASP calculations of Ni2Co, Ni2Cr, NiCoCr, and the elemental bulk properties.
NatComm_NiCoCr_SRO_EMTO.tar.xz
MD5md5:446876df644992649f3062e9f78a2f55
1.2 GiB EMTO calculations of Ni2Cr, NiCoCr, and the elemental bulk properties.
README.txt
MD5md5:9cf08b562fd3ca9c30774ef9ba9523ac
354 Bytes Description of the contents of the archives

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
B. Yin, S. Yoshida, N. Tsuji, W. A. Curtin, Nature Communications 11, 2507 (2020) doi:10.1038/s41467-020-16083-1

Keywords

high-entropy alloy short-range order yield strength MARVEL/DD2 SNSF EPFL

Version history:

2021.14 (version v1) [This version] Jan 22, 2021 DOI10.24435/materialscloud:s4-g3