Data for: The influence of transition metal solutes on the dissolution and diffusion of oxygen in tungsten

Published: 29 May 2020| Version 1 | DOI: 10.17632/gpv5svx2y9.1
Changsong LIU, Chi Song, Yu-wei You, Kang-ni He, Yichun Xu, Xiang-shan Kong, Jie Hou


Figure 2 The binding energies of the TM solute with an oxygen atom in their {\rm Oct}_{1nn} and {\rm Tet}_{1nn} to {\rm Tet}_{7nn} sites as displayed in Fig. 1. Figure 3 The volume change of the supercell, respectively, caused by the substitutional TM solutes, interstitial oxygen at Tet site and Sol-O pair with oxygen located at the 1nn and 2nn shells. Figure 4 The fraction of oxygen around the solute atom in the 1nn ∼ 5nn shells and the f_\infty at a given concentration of the TM solute and oxygen (10-4 and 10-5, respectively) as a function of temperature. The red line represents the fraction of oxygen in the pure tungsten. Figure 5 The effective diffusivity of oxygen in the W-TM solid solution with the TM solute concentration 10-4. (For an interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article). Figure 61 (b) The energy difference when the oxygen atom is located nearby {\rm Oct}_{near} and {\rm Oct}_{far}. (c) The total binding energies of the Sol-Vac-O complexes, E_b^{Sol,Vac,O}. (d) The incremental binding energies between the oxygen atom and the Sol-Vac pair, E_b^{O,Sol-Vac}. (e) The incremental binding energies between the TM soulte atom and the Vac-O pair, E_b^{Sol,Vac-O}, and the binding energies between the TM solute and the vacancy, E_b^{Sol,Vac}.