materialscloud:2018.0019/v1

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

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 authors emails: binglun.yin@epfl.ch
DOI10.24435/materialscloud:2018.0019/v1 [version v1]

Publication date: Dec 03, 2018

How to cite this record

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

Keywords

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

Version history:

2018.0019/v1 (version v1) [This version] Dec 03, 2018 DOI10.24435/materialscloud:2018.0019/v1