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

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

Článek WoS

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.

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.

ab initio calculations; cleavage energy; strength of interfaces; cell-size convergence

ab initio calculations; cleavage energy; strength of interfaces; cell-size convergence

ČERNÝ, M.

2019

29.01.2018

0965-0393

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

26

3

Spojené království Velké Británie a Severního Irska

035002-1

035002-11

11

http://stacks.iop.org/0965-0393/26/i=3/a=035002

MSMSE_102834_R1