Special quasi-random structures for the 6-component high entropy alloys

Authors: Binglun Yin1*, William Curtin1

  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
  • Corresponding author email: binglun.yin@epfl.ch

DOI10.24435/materialscloud:2018.0019/v1 (version v1, submitted on 03 December 2018)

How to cite this entry

Binglun Yin, William Curtin, Special quasi-random structures for the 6-component high entropy alloys, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0019/v1.

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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Files

File name Size Description
SQSs_fcc6_hcp6.zip
MD5MD5: 37323d0b1bd092a921c436d3c659729e
13.8 KiB The file contains the special quasi-random structures (SQSs) used in our work.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
B. Yin, W. Curtin, npj Computational Materials, under review

Keywords

special quasi-random structures (SQSs) high entropy alloys random alloys misfit volumes

Version history

03 December 2018 [This version]