Oxygen vacancies on ceria (CeO2) surfaces play a crucial role in catalytic applications, yet whether vacancies are at surface or subsurface sites on reduced CeO2 (111) , and whether vacancies agglomerate or repel each ...

A detailed description of the statistical distribution of thermal vacancies in anhomogeneous crystal near its melting point is presented, using the embedded atom model for copper as an example.As the tem- perature ...

Identification of vacancies in atomic structures plays a crucial role in the characterization of a material, from structural to dynamical properties. In this work we introduce a computationally improved vacancy recognition ...

The importance of ceria (CeO2) in many applications originates from the ease of oxygen vacancy formation and healing. The ordering of vacancies and the whereabouts of the excess charge in bulk CeO2 are of no less significance ...

The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell ...

The thermoluminescence intensity as a function of gamma-ray dose of the 325 degreesC peak, in quartz grains extracted from sea sediments and from fluvial aeolic dunes, is studied. It is found that the response curve at low ...

The Mg-vacancy binding free enthalpy of Al-Cr solid solution alloys with Mg addition was calculated by electrical resistivity measurements, The obtained value is lower than that obtained for dilute Al-Mg alloys with almost ...

The effects of Zr doping on the stability of the CeO2(111) surface as a function of the dopant concentration and distribution, as well as on the relative stability of surface and subsurface oxygen vacancies, were studied ...