Dataset
NiCoCr_NC2020
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| Name | NiCoCr_NC2020 |
|---|---|
| Extended ID | NiCoCr_NC2020__Yin-Curtin__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 |
10.60732/aa9d7982
https://commons.datacite.org/doi.org/10.60732/aa9d7982 https://doi.datacite.org/dois/10.60732%2Faa9d7982 https://doi.org/10.60732/aa9d7982 Cite as: Yin, B., and Curtin, W. "NiCoCr NC2020." ColabFit, 2021. https://doi.org/10.60732/aa9d7982. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Co (20.86%) Cr (31.94%) Ni (47.2%) |
| Number of Configurations | 428 |
| Number of Atoms | 40,624 |
| Links |
https://doi.org/10.24435/materialscloud:s4-g3 https://doi.org/10.1038/s41467-020-16083-1 |
| Configuration Sets by Name |
NiCoCr_NC2020_Ni2CoCr_SQS_108_no_spin — Special quasi-random structures of Ni2CoCr 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_Ni2Cr_SQS_108_no_spin — Special quasi-random structures of Ni2Cr with 108 atoms from NiCoCr_NC2020 dataset, calculated without spin polarization NiCoCr_NC2020_Ni2Cr_elastic_constant_Cij — Configurations of Ni2Cr calculated with elastic constant from NiCoCr_NC2020 dataset NiCoCr_NC2020_single_element — Single-element configurations from NiCoCr_NC2020 dataset |
| Configuration Sets by ID |
CS_4apypcf4bbvd_0 CS_luhxtepa31aq_0 CS_409689oxh9i6_0 CS_f8105tw44kbj_0 CS_c392d1dm1eqx_0 |
| Calculated Properties | |
| ColabFit ID | DS_5tegg4uvaixz_0 |
| Files | colabfitspec.json |
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