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Rare earth elements in α-Ti: A first-principles investigation
- Source :
- Computational Materials Science. 46:1187-1191
- Publication Year :
- 2009
- Publisher :
- Elsevier BV, 2009.
-
Abstract
- 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. (C) 2009 Elsevier B.V. All rights reserved.
- Subjects :
- General Computer Science
Hydrogen
Condensed matter physics
Chemistry
Rare earth
General Physics and Astronomy
Titanium alloy
chemistry.chemical_element
General Chemistry
Interaction energy
Microstructure
Pseudopotential
Metal
Computational Mathematics
Mechanics of Materials
Impurity
Chemical physics
visual_art
visual_art.visual_art_medium
General Materials Science
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 46
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........fd0302fbdad079ed786af0ba19582dd2