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HomeMaterials Science ForumMaterials Science Forum Vol. 898Periodic Maximum Entropy Random Structure Models...

Periodic Maximum Entropy Random Structure Models for High-Entropy Alloys

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Abstract:

Periodic chemically homogenized high-entropy alloy structures are constructed according to maximum entropy principle. The method can efficiently generate equimolar and non-equimolar high-entropy alloy atomic structures. Nine high-entropy alloys are simulated based on the constructed models using density functional theory techniques. The calculated lattice parameters are consistent with the available experimental data. The calculated enthalpies of mixing are more negative than the values estimated by using Miedema model, due to severe lattice distortion. The lattice distortion parameters were calculated. The results showed that fcc structure tend to stable with smaller and bcc structure with larger. The bulk modulus of Al_1.5CoCrNiFe high-entropy alloys was fitted and the value is consistent with the available experimental data.

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High-Entropy Alloys

IUMRS International Conference in Asia

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Periodical:

Materials Science Forum (Volume 898)

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611-621

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https://doi.org/10.4028/www.scientific.net/MSF.898.611

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Online since:

June 2017

Authors:

Wen Qiang Feng*, Shu Min Zheng, Yang Qi, Shao Qing Wang

Keywords:

Atomic Structure Modeling, High-Entropy Alloys, Maximum Entropy Principle

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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