Surface reaction of nitrogen with liquid group III metals

Abstract

Articles you may be interested inReactions of liquid and solid aluminum clusters with N2: The role of structure and phase in Al114 +, Al115 +, and Al117 + Thermodynamic aspects of dehydrogenation reactions on noble metal surfaces Erratum: "Theoretical predictions of properties of group-2 elements including element 120 and their adsorption on noble metal surfaces" [J.Theoretical predictions of properties of group-2 elements including element 120 and their adsorption on noble metal surfaces Surface reactions of atomic and molecular nitrogen (N 2 ) with liquid group III metals: Al, Ga, and In has been investigated by quantum mechanical calculations in density functional theory ͑DFT͒ formulation, using cluster representation of metal surface. It has been shown that the N 2 molecule dissociates during adsorption on the surfaces of liquid group III metals. The N 2 dissociation energy barriers are equal to 3.0 eV, 3.4 eV, and 3.6 eV for Al, Ga, and In, respectively. They are much smaller that the dissociation energy of free N 2 molecule, equal to 9.76 eV. It has been also determined that the adsorption of N 2 on surface of liquid Al is an exothermic and on Ga and In is an endothermic process. These results are consistent with experimentally observed combustion of liquid Al in high pressure of nitrogen and the absence of combustion of both Ga and In. The process of dissolution of N atoms adsorbed on liquid Al surface has been also analyzed. The energy barriers for the direct jump of the N adatom from the surface position into the liquid Al interior is equal to 1.3 eV. This suggests that the dissolution of N in liquid Al proceeds not by direct jumps of N adatoms into the liquid interior but by Brownian motion of clusters consisting of these adatoms and neighboring Al atoms. The results of the calculations indicate that nitrogen solution in liquid group III metals consists of single N atoms strongly attached to the surrounding Me atoms.

Rietveld refinement for indium nitride in the 105–295 K range

“…Growth from solution fails because the equilibrium pressure of nitrogen is very high and limits the possible growth temperatures ͑Grzegory et al., 1993a, 1993b, 1994͒. Additionally, the kinetic barriers prevent dissolution of nitrogen in liquid indium, and thus prevent InN synthesis ͑Krukowski et al, 1998a; Romanowski et al, 2001͒. So far, bulk InN has been synthesized effectively either by chemical methods ͑Goryunova, 1965;McChesney et al, 1970;Podsiadlo, 1995͒, by reaction of the components or by reaction of molten indium with nitrogen plasma ͑RNP͒ ͑Angus et al, 1997; Krukowski et al, 1998b͒.…”

CFD and reaction computational analysis of the growth of GaN by HVPE method

“…An example of the series of such calculations, involving gallium and other metallic surfaces can be found in Refs. [26][27][28][29]. The calculations were made using D mol commercial package [24,25] distributed by Accelrys Inc.…”

“…The calculations were made using D mol commercial package [24,25] distributed by Accelrys Inc. It has been found that the adsorption of diatomic molecules, such as molecular nitrogen N 2 on group III metal surface leads to dissociation of the molecule in the adsorption stage and attachment of single N atoms at the surface [26,27]. The process is characterized by relatively large energy barriers: 3.2 eV for Al, 3.4 eV for Ga and 3.6 eV for In [27].…”

Disruption of an Alumina Layer During Sintering of Aluminium in Nitrogen

“…Since the reaction of aluminium vapour with nitrogen, in particular with atomic nitrogen, is extremely exothermic, it is possible that this reaction starts the sintering reaction sequence. Additionally, there is also a report [27] that nitrogen molecule N 2 dissociates readily on the surface of liquid aluminium, since the dissociation energy barrier is only -3 eV. As thermodynamic calculations show, atomic nitrogen is highly reactive, not only with gaseous and liquid aluminium, but also with solid metal, which easily forms aluminium nitride.…”