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Solute effect on oxygen diffusion in α-titanium
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10.1063/1.4808283
/content/aip/journal/jap/113/22/10.1063/1.4808283
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/22/10.1063/1.4808283

Figures

Image of FIG. 1.
FIG. 1.

Position of neighboring solute for each of the three interstitial sites. The oxygen atom resides at the octahedral site (orange), hexahedral site (blue), and crowdion site (black). Solutes can occupy five substitutional positions: (a) octahedral site neighbor, (b) hexahedral site basal neighbor, (c) hexahedral site c-axis neighbor, (d) crowdion site near neighbor, and (e) crowdion site far neighbor.

Image of FIG. 2.
FIG. 2.

Oxygen-solute interaction energies for different oxygen and solute configurations. Periodic table groups are plotted along the horizontal axis while periodic table periods are separated into different symbols. Positive energies correspond to repulsive interactions between the oxygen and the solute, while negative energies indicate an attractive interaction. Solutes positions correspond to Fig. 1 : (a) octahedral site neighbor, (b) hexahedral site basal neighbor, (c) hexahedral site c-axis neighbor, (d) crowdion site near neighbor, and (e) crowdion site far neighbor.

Image of FIG. 3.
FIG. 3.

Change in diffusivity of oxygen in Ti-X at 900 K. Periodic table groups are plotted along the horizontal axis while periodic table periods are separated into different symbols. The error bars indicated the effect of including second and third neighbor octahedral solute interactions, as discussed in Appendix B . Values are reported as percent change in oxygen diffusivity per atomic percent solute concentration, at the infinite dilute limit. The upper plot is for diffusion along the basal direction, while the lower plot is for diffusion along the c-axis direction.

Image of FIG. 4.
FIG. 4.

Solute activation barriers to oxygen diffusion in Ti-X at 900 K. Please note that the vertical axis is inverted for direct comparison to Fig. 3 , the axis limits also corresponds to those of Fig. 3 after scaling by (0.0776 eV at 900 K). Periodic table groups are plotted along the horizontal axis while periodic table periods are separated into different symbols. The upper plot is for diffusion along the basal direction, while the lower plot is for diffusion along the c-axis direction.

Image of FIG. 5.
FIG. 5.

Solute interaction energy beyond the first nearest neighbor of oxygen in the octahedral site. The top figure shows the second nearest neighbor configuration while the bottom is the third nearest neighbor configuration. Please note that the energy scale is a factor of 10 lower than that of Fig. 2(a) . Periodic table groups are plotted along the horizontal axis while periodic table periods are separated into different symbols. Values are given in units of eV, positive values indicate repulsive interaction, while negative values indicate an attractive interaction.

Tables

Generic image for table
Table I.

Oxygen-solute interaction energies for different oxygen and solute configurations. Interaction energies are reported in units of eV, a positive value corresponds to a repulsive interaction between the oxygen and the solute, negative value indicates an attractive interaction, while “- - - - -” indicates that the particular oxygen-solute configuration destabilizes the interstitial site. Interaction data is available publicly in Ref. .

Generic image for table
Table II.

Substitutional solutes and their pseudopotential valence configurations. Solutes followed by an * are treated with PAW, all others are treated with USPP (ultrasoft pseudopotential).

Generic image for table
Table III.

Comparison between transition barriers for oxygen in pure titanium, modeled using KRA from solute interactions, and direct DFT calculation with NEB. Values are given in units of eV.

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/content/aip/journal/jap/113/22/10.1063/1.4808283
2013-06-11
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solute effect on oxygen diffusion in α-titanium
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/22/10.1063/1.4808283
10.1063/1.4808283
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