Ab initio study of tungsten defects near the surface

摘要: A first principles analysis of the behaviour point defects, namely, self-interstitial atoms, a single vacancy and light impurity atoms such as H He in tungsten is reported. These defects can be produced rst wall future nuclear fusion reactors due to high radiation uxes present. The evolution that appear bulk end up reaching surface has been followed. An energetic study combined with detailed charge density system by means SIESTA code. resulting data have validated confronting them those obtained more precise plane wave code, namely VASP. Meanwhile, structural mechanical properties positively compared experimental measurements. Such comparisons led us present new basis for tungsten. This complete establishes nanoscopic view phenomena involving presence at native tungsten, paying special attention vicinity surfaces.