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Publication detail
ČERNÝ, M.
Original Title
Strength of FePd/MgO and FePt/MgO interfaces from first principles
Type
journal article in Web of Science
Language
English
Original Abstract
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.
Keywords
ab initio calculations; cleavage energy; strength of interfaces; cell-size convergence
Authors
Released
29. 1. 2018
ISBN
0965-0393
Periodical
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Year of study
26
Number
3
State
United Kingdom of Great Britain and Northern Ireland
Pages from
035002-1
Pages to
035002-11
Pages count
11
URL
http://stacks.iop.org/0965-0393/26/i=3/a=035002