Rare earth elements in alpha-Ti : A first-principles investigation

• The interaction energies between substitutional rare earth (RE) atoms, between RE and interstitial C, N, O, H atoms, as well as between RE and vacancies in alpha-Ti are calculated via first-principles density-functional theory with projector augmented-wave (PAW) pseudopotentials. The results show that the RE-vacancy and RE-RE interactions are attractive due to the weaker RE-Ti bond than the host Ti-Ti bond. All of the RE atoms investigated in this paper are repulsive to C and N, but attractive to H. RE-O interactions are repulsive for the light RE atoms, though the interactions are very weak for the heavy RE atoms. The mechanism underlying the interactions and their possible influence on the properties of Ti alloys are discussed.

Subject headings

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Keyword

First-principles calculations

Rare earth elements

Interstitial

impurities

Titanium alloy

strengthened titanium-alloys

augmented-wave method

creep-properties

microstructure

impurities

particles

hydrogen

tensile

energy

metal

Physics

Publication and Content Type

ref (subject category)

art (subject category)