Teresita Carrasco edited section_Abstract_Under_the_effects__.tex  almost 9 years ago

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Under the effects of a high electric field, the atoms on a metallic surface are evaporated breaking his bondings to the surface. In this work we will present the effects of high electric field, by the use of computational simulations, to different metallic surfaces: Al, Au, Ag, Pd. The presence of high electric fields of the order one hundred MeV/m or higher is becoming increasingly, as science and engineer continue to push boundaries. These kind of fields can be found in e.g. future particles accelerators, field emission microscopy, field ion microscopy and atom probes. In order to carry out the study, we will use first principles technique based on Schr\"odinger equation alongside the density functional theory approximation. The computer simulations were made using the Quantum-Espresso Software, which have support for the incorporation of the electric field byadding a sawlike function into the Schr\"odinger equation.  In this work we calculated the evaporation field which correspond to the meaning field that atoms from the surface can break their bonds and being evaporated from the surface. In order to calculated the evaporation field, different ad-atoms configurations has been considered at different surfaces, primarly the surfaces <111> and <100> has been choosen to characterize the field evaporation values. Ad-atoms are displaced, under different electric field values, from the pristine surfaces and then energetics of the system is characterized.(relacionar con figura) characterized.As shown in figure.  When the electric field increased the hump of the energy curve starts to disappear which cause the atomic bond breaks and the atoms evaporation from the surfaces begin. We have calculated the evaporation field of different ad-atoms on the surfaces using these techniques with the incoroporation of a high electric field applied to the surface. The evaporation field is defined as electric field at with the energy barrier size is calculated as zero.