1. Energetics of interstitial oxygen in β-TiX (X=transition elements) alloys using first principles methods
- Author
-
P. R. Subramanian, Mahesh Chandran, and Michael Francis Xavier Gigliotti
- Subjects
Chemistry ,Mechanical Engineering ,Inorganic chemistry ,Energetics ,Metals and Alloys ,chemistry.chemical_element ,Oxygen solubility ,Oxygen ,Lattice strain ,Crystallography ,Transition metal ,Mechanics of Materials ,Group (periodic table) ,Materials Chemistry ,Density functional theory - Abstract
The energetics of interstitial oxygen (O) in β-Ti and β-Ti–X alloys (X = 3 d -, 4 d -, or 5 d -transition elements) was studied using first principles methods based on density functional theory (DFT). For small concentrations of X (=1.8 at.%), the insertion energy E ins X for interstitial oxygen along the three transition series follows a similar trend: it first decreases reaching a minimum between Groups 4 and 5 elements, then increases to reach a maximum for Group 8 elements (Fe, Ru, Os) before decreasing further. Except for the early transition elements, the interaction between X and O is repulsive. The lattice strain is found to be the dominant contribution to the insertion energy and can explain the trends along the three series. Using the calculated energetics and the lattice strain due to interstitial oxygen, a model is constructed to determine trends in maximum oxygen solubility C O, max in β-Ti–X alloys. The C O, max X decreases in the middle of each transition series.
- Published
- 2013
- Full Text
- View/download PDF