Strength of FePd/MgO and FePt/MgO interfaces from first principles

Cleavage characteristics such as the cleavage energy and the cleavage stress of FePd/MgO and FePt/MgO interfaces are computed from first principles. Considering several possible cleavage planes, the weakest link in these systems is found as the plane with the lowest cleavage stress. This weakest pla...

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Bibliographic Details
Published in:Modelling and simulation in materials science and engineering 2018-04, Vol.26 (3), p.35002
Main Author: erný, M
Format: Article
Language:English
Subjects:
calculation
cell size convergence
cleavage
FePd
FePt
interface
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Summary:Cleavage characteristics such as the cleavage energy and the cleavage stress of FePd/MgO and FePt/MgO interfaces are computed from first principles. Considering several possible cleavage planes, the weakest link in these systems is found as the plane with the lowest cleavage stress. This weakest plane is identified in both systems with the interface plane, where the cohesion is reduced by 30% compared to the MgO bulk. Two distinct models of tensile test are employed to verify the results and convergence of computed values with respect to size of the simulation cell is discussed.
ISSN:0965-0393
1361-651X
DOI:10.1088/1361-651X/aaa5d3