Buscar
Mostrando ítems 11-20 de 2932
Vacancy-solute complexes and their clusters in iron
(ElsevierHolanda, 2020)
The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
(American Chemical Society, 2013-09-13)
In this work, we studied the distribution of V and Sb vacancies in the rutile-type vanadium antimonate phase and the influence of these cationic defects on the VSbO4(110) surface properties. We performed density functional ...
Formation energy and geometry of vacancies at BN and BxCyNz nanocones
(2011)
Abstract. We have studied, through ab initio calculations, the stability of 60◦ and 120◦ boron nitride nanocones containing mono and multiple boron, nitrogen, and carbon vacancies. The stability of the vacancies as well ...
On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
(Elsevier, 2013-01)
The electronic and structural properties of MgH2 systems containing vacancies and Zr or Nb as dopants were studied using self-consistent calculations. The density of states were computed using the Vienna Ab initio Simulation ...
The role of vacancies in the mobility of dislocations and grain boundaries in magnesium
(Wiley VCH Verlag, 2007-04)
Vacancy flux or supersaturation enhances grain-boundary mobility, but experimental evidence is not large and in many cases the role of vacancies is only inferred indirectly. We will show effectively in the present work the ...
An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
(Wiley-Blackwell, 1997-12-05)
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using ...
An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
(Wiley-Blackwell, 1997-12-05)
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using ...
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
(1997-01-01)
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using ...