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

0506853 - ÚFM 2020 RIV GB eng J - Journal Article
Černý, Miroslav
Strength of FePd/MgO and FePt/MgO interfaces from first principles.
Modelling and Simulation in Materials Science and Engineering. Roč. 26, č. 3 (2018), č. článku 035002. ISSN 0965-0393. E-ISSN 1361-651X
R&D Projects: GA ČR(CZ) GA16-24711S; GA MŠMT(CZ) LQ1601
Institutional support: RVO:68081723
Keywords : grain-boundary * energy * decohesion * anisotropy * metals * system * cleavage * interface * FePt * FePd * ab initio calculation * cell size convergence
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.826, year: 2018
Method of publishing: Limited access
https://iopscience.iop.org/article/10.1088/1361-651X/aaa5d3

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.
Permanent Link: http://hdl.handle.net/11104/0301156