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

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}.

图2 过渡金属（Transition Metal, TM）溶质与位于其周围Oct_{1nn}位点以及1nn至7nn四面体位点的氧原子之间的结合能，如图1所示。
图3 分别由替位式过渡金属溶质、四面体位点间隙氧原子，以及氧原子位于1nn和2nn壳层的溶质-氧（Sol-O）对所引起的超晶胞体积变化。
图4 溶质原子周围1nn~5nn壳层内的氧占比，以及在给定过渡金属溶质和氧浓度（分别为10⁻⁴和10⁻⁵）下，作为温度函数的$f_infty$值。其中红色曲线代表纯钨中的氧占比。
图5 过渡金属溶质浓度为10⁻⁴的钨-过渡金属（W-TM）固溶体中氧的有效扩散系数。（若需理解本图图例中颜色的含义，请参阅本文的网络版。）
图61 (b) 氧原子位于Oct_{near}和Oct_{far}附近时的能量差。(c) 溶质-空位-氧（Sol-Vac-O）复合团簇的总结合能$E_b^{Sol,Vac,O}$。(d) 氧原子与溶质-空位（Sol-Vac）对之间的增量结合能$E_b^{O,Sol-Vac}$。(e) 过渡金属溶质原子与空位-氧（Vac-O）对之间的增量结合能$E_b^{Sol,Vac-O}$，以及过渡金属溶质与空位之间的结合能$E_b^{Sol,Vac}$。