Atomic-Scale Description of the Magnetic TiN|FeCo Multilayers

Area of Science:

• Materials Science
• Condensed Matter Physics
• Surface Science

Background:

• Experimental findings by Wolff et al. on TiN|FeCo multilayers provide motivation.
• Understanding atomic-scale interface properties is crucial for material design.

Purpose of the Study:

• Investigate the atomic-scale interface structure of TiN|FeCo multilayers.
• Determine the thermodynamic stability and magnetic properties of different interface models.
• Develop an atomistic model that aligns with experimental observations.

Main Methods:

• Employed four distinct atomic-scale models for the TiN|FeCo interface.
• Considered both iron (Fe) and cobalt (Co) surface terminations.
• Utilized interface formation energy formalism to assess thermodynamic stability.

Main Results:

• A cobalt-mediated interface is predicted to be the most probable configuration.
• Fe surface termination is found to be more thermodynamically viable than Co termination.
• Magnetic moments show a decrease at the interface (Co: 1.48 μB/atom) and induced magnetization in Ti (-0.05 μB/atom).

Conclusions:

• The proposed atomistic model accurately reflects experimental TiN|FeCo multilayer structures.
• This research contributes to the theoretical-experimental design of advanced wear-resistant coatings.
• The findings highlight the importance of interface structure on magnetic and mechanical properties.