fig3

Figure 3. Validation of the Rose equation predictions against first-principles DFT calculations for various defect structures in the BCC tungsten lattice. The horizontal axes denote lattice parameter a (Å), and the vertical axes denote the structural energy (eV/atom), demonstrating the accuracy of the method in capturing local energetic perturbations caused by defects. (A) Single vacancy configuration; (B) Divacancy configuration; (C) Octahedral interstitial atom; (D) <111> dumbbell interstitial structure; (E) (100) surface structure; (F) Σ5(012) GB structure. DFT: Density functional theory; BCC: body-centered cubic; GB: grain boundary.