materialscloud:2018.0019/v1
Published December 3, 2018 | Version v1
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Special quasi-random structures for the 6-component high entropy alloys

Creators

  • 1. Laboratory for Multiscale Mechanics Modeling (LAMMM) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL), Ecole Polytechnique Federale de Lausanne, 1015 Lausanne, Switzerland

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Description

We propose a general method to calculate the average misfit volumes of atoms in any random alloy via DFT calculations. The method is validated with an example of a 6-component equi-composition high entropy alloy. The special quasi-random structures (SQSs) used in our work are reported here.

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References

Journal reference
B. Yin, W. Curtin, npj Computational Materials 5, 14 (2019), doi: 10.1038/s41524-019-0151-x