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  Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys

Ishibashi, S., Ikeda, Y., Körmann, F., Grabowski, B., & Neugebauer, J. (2020). Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials, 4(2): 023608. doi:10.1103/PhysRevMaterials.4.023608.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-9209-B Version Permalink: http://hdl.handle.net/21.11116/0000-0006-9B3D-8
Genre: Journal Article


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PhysRevMaterials.4.023608.pdf (Supplementary material), 3MB
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Ishibashi, Shoji1, 2, 3, Author              
Ikeda, Yuji1, 4, Author              
Körmann, Fritz5, 6, Author              
Grabowski, Blazej7, Author              
Neugebauer, Jörg1, Author              
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Center for Materials Research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, 305-0047, Japan, ou_persistent22              
3Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8568, Japan, ou_persistent22              
4Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, ou_persistent22              
5Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
6Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
7Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, 70569, Germany, ou_persistent22              


Free keywords: Atoms; Calculations; Chemical analysis; Entropy; High-entropy alloys; Regression analysis, Chemical environment; Correlation analysis; First-principles calculation; Linear regression models; Local environment effects; Local lattice distortion; Second-nearest-neighbor; Valence electron concentration, Refractory alloys
 Abstract: Local lattice distortions in a series of body-centered cubic alloys, including refractory high-entropy alloys, are investigated by means of atomic volumes, atomic charges, and atomic stresses defined by the Bader charge analysis based on first-principles calculations. Analyzing the extensive data sets, we find large distributions of these atomic properties for each element in each alloy, indicating a large impact of the varying local chemical environments. We show that these local-environment effects can be well understood and captured already by the first and the second nearest neighbor shells. Based on this insight, we employ linear regression models up to the second nearest neighbor shell to accurately predict these atomic properties. Finally, we find that the elementwise-averaged values of the atomic properties correlate linearly with the averaged valence-electron concentration of the considered alloys. © 2020 authors. Published by the American Physical Society.


Language(s): eng - English
 Dates: 2020-02-27
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.4.023608
 Degree: -



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Project name : This work was supported by "Materials research by Information Integration" Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from JST, by MEXT as a social and scientific priority issue (creation of new functional devices and high-performance materials to support next-generation industries; CDMSI) to be tackled by using post-K computer, by the German Research Foundation (DFG) under the priority programme "Compositionally Complex Alloys - High Entropy Alloys (CCA - HEA)" (SPP 2006), by Netherlands Organization for Scientific Research (NWO) under VIDI Grant No. 15707, and by the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 639211).
Grant ID : -
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
Publ. Info: College Park, MD : American Physical Society
Pages: 15 Volume / Issue: 4 (2) Sequence Number: 023608 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953