Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated ...

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 ...

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 ...

Redox-based memristive devices are among the alternatives for the next generation of non-volatile memories, but also candidates to emulate the behavior of synapses in neuromorphic computing de- vices. Nowadays it is well ...

Selective C-C coupling of oxygenates is pertinent to the manufacture of fuel and chemical products from biomass and from derivatives of C 1 compounds (i.e., oxygenates produced from methane and CO 2 ). Here we report a ...

The interaction between four-hydrogen atoms and a FCC FeNi-based alloy ideal structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated ...

Reducible oxides have been shown to greatly improve the activity of water gas shift (WGS) catalysts. The precise mechanism for this effect is a matter of intense debate, but the dissociation of water is generally considered ...

The interaction between H atoms and a Fe50Ni50 alloy containing vacancies was studied. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The ...

In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties. In ...