Detail publikace

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

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

ČERNÝ, M.

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