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Name NiCoCr_NC2020
Extended ID NiCoCr_NC2020_YinCurtin__DS_5tegg4uvaixz_0
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.
Authors Binglun Yin
William Curtin
DOI None

Cite as: Yin, B., and Curtin, W. "NiCoCr NC2020." ColabFit, 2021.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Co (20.86%)
Cr (31.94%)
Ni (47.2%)
Number of Data Objects 508
Number of Configurations 428
Number of Atoms 40,624
Configuration Sets by Name NiCoCr_NC2020_single_element — Single-element configurations from NiCoCr_NC2020 dataset
NiCoCr_NC2020_Ni2Cr_elastic_constant_Cij — Configurations of Ni2Cr calculated with elastic constant from NiCoCr_NC2020 dataset
NiCoCr_NC2020_Ni2Cr_SQS_108_no_spin — Special quasi-random structures of Ni2Cr with 108 atoms from NiCoCr_NC2020 dataset, calculated without spin polarization
NiCoCr_NC2020_Ni2Co_SQS_108 — Special quasi-random structures of Ni2Co with 108 atoms from NiCoCr_NC2020 dataset, calculated with spin polarization
NiCoCr_NC2020_Ni2CoCr_SQS_108_no_spin — Special quasi-random structures of Ni2CoCr with 108 atoms from NiCoCr_NC2020 dataset, calculated without spin polarization
Configuration Sets by ID CS_c392d1dm1eqx_0
Data Objects
ColabFit ID DS_5tegg4uvaixz_0
Files colabfitspec.json

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