Adhesion of the TiN/Fe interface with point defects from first principles

• We have investigated the bonding and adhesion of the TiN(001)/fcc-Fe(111) interface with and without defects using density functional theory. Substitutions in Fe, vacancies and impurities in TiN as well as the influence of vertical stress are studied. The performed bonding analysis shows that the main interaction between Fe and TiN originated from the Fe-N bonding, regardless of the specific set-up. For the ideal TiN(001)/fcc-Fe(111) interface, a complete separation of the interface is preferred to any transfer of iron atoms to the TiN surface. The presence of Ti and N vacancies or alloying elements at the interface further promotes this trend. Application of stress to the system lowers sliding barriers along the Tin/Fe interface.

Ämnesord

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

Nyckelord

adhesion

alloying elements

chemical bonds

density functional theory

point defects

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)