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ČERNÝ, M.
Originální název
Strength of FePd/MgO and FePt/MgO interfaces from first principles
Typ
článek v časopise ve Web of Science, Jimp
Jazyk
angličtina
Originální abstrakt
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.
Klíčová slova
ab initio calculations; cleavage energy; strength of interfaces; cell-size convergence
Autoři
Vydáno
29. 1. 2018
ISSN
0965-0393
Periodikum
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Ročník
26
Číslo
3
Stát
Spojené království Velké Británie a Severního Irska
Strany od
035002-1
Strany do
035002-11
Strany počet
11
URL
http://stacks.iop.org/0965-0393/26/i=3/a=035002