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Research data supporting "Point defect formation in M2AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/262784

Repository DOI

https://doi.org/10.17863/CAM.8031
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Files

Bulk_Zr211_Cr211.zip (384.15 KB)
 Critic2_bulk_Zr211_Cr211.zip (8.61 MB)
 Defects.zip (7.93 MB)
 ReadMe.docx (16.73 KB)
 Critic2_defective_systems.zip (775.8 MB)

Type

Dataset

Change log

Authors

Description

Input data to reproduce results in the following paper Point defect formation in M2AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize

Version

Software / Usage instructions

VASP-5.4.1 Critic2

Keywords

Zr2AlC, Cr2AlC, Defects, Charge density analysis, VASP, Critic2

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
Engineering and Physical Sciences Research Council (EP/M018768/1)

Relationships

Supplements:
https://www.repository.cam.ac.uk/handle/1810/267322
https://doi.org/10.1038/s41598-017-10273-6

Collections

Research Data - Materials Science and Metallurgy
Symplectic mapped items for data match