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Analytical models of short-range order in FCC and BCC alloys

You Rao1*, William Curtin1*

1 Laboratory for Multiscale Mechanics Modeling, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

* Corresponding authors emails: you.rao@epfl.ch, william.curtin@epfl.ch
DOI10.24435/materialscloud:qa-ba [version v1]

Publication date: Oct 29, 2021

How to cite this record

You Rao, William Curtin, Analytical models of short-range order in FCC and BCC alloys, Materials Cloud Archive 2021.182 (2021), doi: 10.24435/materialscloud:qa-ba.

Description

A statistical-mechanics analysis is used to create analytic estimates for the short-range order (SRO) parameters in FCC and BCC solid solution alloys as a function of composition and temperature. As in the classic quasi-chemical method, the analysis assumes pair interactions among atoms at different distances and partitions the entire crystal into a set of identical independent clusters that are then treated like molecules in a gas. This enables analytic development of the probabilities that govern SRO. For binary and ternary alloys, increasingly complex clusters are considered that systematically extend the range of accuracy of the analytic model relative to reference Monte Carlo simulations. The results enable fast assessment of likely SRO using estimated inputs for atom-atom interaction energies. In this record we provide our analytical solution as well as the simulation data supporting our theoretical prediction of the short-range order parameter in both FCC and BCC alloys.

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Files

File name Size Description
1.fcc.zip
MD5md5:4300096db254dfb2702a463583b8da1f
897.0 MiB Raw data and files needed to run the Monte Carlo simulations for the fcc cases
2.bcc.zip
MD5md5:ace11861b85e2df664edd5de9035294e
88.3 MiB Raw data and files needed to run the Monte Carlo simulations for the bcc cases

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint
submitted

Keywords

short-range order high entropy alloys solid solutions statistical mechanics SNSF

Version history:

2021.182 (version v1) [This version] Oct 29, 2021 DOI10.24435/materialscloud:qa-ba