Please cite as:
Gallagher, Brian; Elder, Kate L. M.; Chen, Xuxi; Chen, Tianlong; Olivares, Everardo, Y.; McCall, Scott K.; Perron, Aurelien P. P.; McKeown, Joseph, T.; Kailkhura, Bhavya; Wang, Zhangyang (2023). X-Yield: A Multi-Fidelity Yield Strength Dataset for Refractory High Entropy Alloys. In Lawrence Livermore National Laboratory (LLNL) Open Data Initiative. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0B858B0

Corresponding author:
Kate Elder, elder7@llnl.gov

Description of contents:
The dataset consists of predicted and experimentally measured yield strength values from alloys from the Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr element palette. 

For the predicted yield strength, files are grouped into folders by number of elements in an alloy ternary (3), quaternary (4), quinary (5), senary (6), and septenary (7). Yield strength is assessed in 1% compositional increments for 3 and 4 elements systems and 5% compositional increments for 5, 6, and 7 element systems. Yield strength is predicted between 300-2500 K in increments in 100 K. Each file is labeled by elemental system, i.e. CrMoNb, and the temperature, for example for ternary systems ABC_YS_T_100.dat where ABC is the elemental system and T is the temperature. For systems with more than 3 elements the number of letters in the first part of the file name changes, i.e. ABCDEF for systems with 6 elements.

The experimentally measured yield strength for alloys from the same element palette is given in the file ExtractedData.xlsx. For each experimental datapoint, a predicted yield strength is also presented.

Methods:
The predicted yield strength values are generated using an in-house code based on the yield strength prediction model introduced by Maresca and Curtin (https://doi.org/10.1016/j.actamat.2019.10.015).

The experimental yield strength data was extracted from the public open-source database, Citrine MPEA database (https://citrination.com/datasets/190954/show_files/), which is described in this publication (https://doi.org/10.1038/s41597-020-00768-9). All data consisting of a yield strength measurement that was taken at or above room temperature from an alloy in the 11 element family that has a body centered cubic (BCC) structure was extracted.

Data dictionary:
For predicted yield strength values columns 1-N in the .dat values are compositions of elements A-G, where N is the number of elements in the alloy (3-7). Column N+1 is the predicted yield strength in GPa. Data are doubles. Composition values range from 0.00-100.00 and yield strength values range from 0.00 to 10.00. 

For the file ExtractedData.xlsx, column 1 is the alloy listed as e.x., A(#)B(#)C(#) where A, B, and C are elements and # is a composition. For example Cr(25)Mo(25)Nb(25)Ti(25). The numbers in columns 2-4 are doubles. Column 2 is temperature, ranging from 293.15-1873.15 K. Column 3 is experimentally determined yield strength, ranging from 0.04 to 2.612 GPa. Column 4 is predicted yield strength, ranging from 0.00007 to 2.34 GPa. 

Technical details:
The predicted yield strength values are generated using an in-house code, written in Fortran 90, based on the yield strength prediction model introduced by Maresca and Curtin (https://doi.org/10.1016/j.actamat.2019.10.015).

License:
Creative Commons Attribution 4.0 International Public License