اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدThe effect of Fe atoms on the adsorption of a W atom on W(100) surface
129
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a W(100) surface covered with a monolayer of Fe atoms. The total energy of the system is computed as the function of the height of the W adatom. Our result shows that the W atom first adsorbs on top of the Fe monolayer. Then the W atom can replace one of the Fe atoms through a path with a moderate energy barrier and reduce its energy further. This intermediate site makes the adsorption (and desorption) of W atoms a two-step process in the presence of Fe atoms and lowers the overall adsorption energy by nearly 2.4 eV. The Fe atoms also provide a surface for W atoms to adsorb facilitating the diffusion of W atoms. The combination of these two effects result in a much more efficient desorption and diffusion of W atoms in the presence of Fe atoms. Our result provides a fundamental mechanism that can explain the activated sintering of tungsten by Fe atoms.
قيم البحث
اقرأ أيضاً
The adsorption of thienylenevinylene oligomers on the Si(100) surface has been investigated using scanning tunneling microscopy. The mode of substitution of the thiophene ring exerts a strong influence on the adsorption configurations and the images
of the oligomer based on 3,4-dihexyl thiophene are highly voltage dependent. We discuss the influence of the alkyl chains on the adsorption process and on the appearance of the molecules in the STM images.
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh vacuum (UHV
) conditions and in CO pressures up to 1 mbar. In general, the CO-Fe3O4 interaction is found to be weak. The strongest adsorption occurs at surface defects, leading to small TPD peaks at 115 K, 130 K and 190 K. Desorption from the regular surface occurs in two distinct regimes. For coverages up to 2 CO molecules per (rt2xrt2)R45{deg} unit cell, the desorption maximum shows a large shift with increasing coverage, from initially 105 K to 70 K. For coverages between 2 and 4 molecules per (rt2xrt2)R45{deg} unit cell, a much sharper desorption feature emerges at 50 K. Thermodynamic analysis of the TPD data suggests a phase transition from a dilute 2D gas into an ordered overlayer with CO molecules bound to surface Fe3+ sites. XPS data acquired at 45 K in UHV are consistent with physisorption. Some carbon-containing species are observed in the near-ambient-pressure XPS experiments at room temperature, but are attributed to contamination and/or reaction with CO with water from the residual gas. No evidence was found for surface reduction or carburization by CO molecules.
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on the top sites of O atoms due to the much larger adsorption energies w
ith comparison to adsorption atop Pt atoms. The calculated energy barriers along the optimal diffusion paths are comparable with that of H diffusion on Pt(111). Within the WKB approximation, the nuclear quantum effects (NQEs) along the diffusion paths are investigated. It turns out that the NQEs are significant for the surface diffusion of H at room temperature and play a dominant role in cryogenic conditions.
Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in Ta-W alloys
are studied. The results show that W tends to distribute dispersedly in Ta lattice, and is not likely to form precipitation even with the coexistence of vacancy. The aggregation behaviors of W and vacancy can be affected by their concentration competition. The increase of W atoms has a negative effect on the vacancy clustering, as well as delays the vacancy nucleation process, which is favorable to the recovery of point defects. Our results are in consistent with the defect evolution observed in irradiation experiments in Ta-W alloys. Our calculations suggest that Ta is a potential repairing element that can be doped into Ta-based materials to improve their radiation resistance.
The time-dependent, mean-field Newns-Anderson model for a spin-polarised adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time-evolution of the electronic structure of the adsorbate-metal system are derived
and the spectrum of electronic excitations is found. The behaviour of the model is demonstrated for a set of physically reasonable parameters.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
