Compatibility relationship among reaction equilibria, equivalence principle of reaction approaches, and silicon contamination in semiconductors

This paper discovers some shortcomings in the algorithm for the incorporation of Si into GaAs in the GaAs VPE process. These faults arise from neglecting a link, the compatibility relationship, in chemical thermodynamics. The meaning of said relationship is as follows: In an equilibrium complex system, each species can only contribute one and the same quantity (its equilibrium quantity) to the different equilibria of the various reactions involving it; yet even under this restriction, every equilibrium constant is satisfied, and all the reaction equilibria coexist compatibly in the system. Only by adding the relationship can the equilibrium theory for the complex system be complete. This paper also tells its position in chemical thermodynamics. Such a compatibility concept directly leads to an equivalence principle: In a complex system, a certain species can usually be simultaneously formed by many chemical reactions; when the system has reached equilibrium under fixed environmental conditions, the equilibrium quantity of said species calculated according to each chemical equation of these reactions will be equal and the various reaction approaches will be equivalent, provided that for all the reactants and all the other products of these reactions their equilibrium quantities in the system are respectively taken as corresponding knowns for the calculations, which is extremely useful for seeking a functional relation among the species' equilibrium quantities in a system (Si contamination is one of the examples). Under the guidance of those arguments, the various schools' algorithms for the Si contamination can be uniformized and simplified, and the contamination quantity relation between Si and O, two very important impurities, is found.

Phase equilibria and plate-fluid interfacial tensions for associating hard sphere fluids confined in slit pores

The excess Helmholtz free energy functional for associating hard sphere fluid is formulated by using a modified fundamental measure theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)]. Within the framework of density functional theory, the thermodynamic properties including phase equilibria for both molecules and monomers, equilibrium plate-fluid interfacial tensions and isotherms of excess adsorption, average molecule density, average monomer density, and plate-fluid interfacial tension for four-site associating hard sphere fluids confined in slit pores are investigated. The phase equilibria inside the hard slit pores and attractive slit pores are determined according to the requirement that temperature, chemical potential, and grand potential in coexistence phases should be equal and the plate-fluid interfacial tensions at equilibrium states are predicted consequently. The influences of association energy, fluid-solid interaction, and pore width on phase equilibria and equilibrium plate-fluid interfacial tensions are discussed.

Formation equilibria of ternary metal complexes with citric acid and glutamine (alanine) in aqueous solution

The species and their formation constants in the ternary, systems were obtained by the Scogs2 software from potentiometric titration data. The Comics software was used to calculate the distribution of species in the ternary systems. MLXH, MLXH2 and MLXH3 are the common species in these systems. The coordination behaviors of the rare earths are very similar and their stability is closely matched. The ternary rare earth complexes are more stable than the corresponding ternary complexes of calcium. The ternary zinc complex with glutamine as the secondary ligand is more stable than the corresponding complexes of rare earths, but the ternary complex with alanine as the secondary ligand shows an inverse trend. The distributions of species in the ternary systems vary with pH changing. A prediction can be made that exogenous rare earths can affect the species of Ca and Zn in human body.

Tb(111) and Ca(11) ion equilibria in the presence of glutamic acid and glutamine

Tb(111) and Ca(11) ion equilibria in the Presence of glutamic acid and glutamine were studied by potentiometric titration at 37 degrees C and an ionic strength of 0.15mol/L(NaCl). The stability constants for Tb(111) and Ca(11) complexes in the systems were obtained. The species and their distribution in the systems were discussed.

VALENCE STATE EQUILIBRIA BETWEEN COBALT AND MANGANESE IONS AND MAGNETIC-PROPERTIES OF LACO0.9MN0.1O3

According to the thermodynamic equilibria between the low spin state Co(III) (t2g6e(g)0) ion and the high spin state Co3+ (t2g4e(g)2) ion and between the cobalt and manganese ions with different valence state and spin state, an approximate semiempirical f

SPIN AND VALENCE STATE EQUILIBRIA OF COBALT AND MAGNETIC-PROPERTIES OF LACOO3

On the basis of the spin and valence state equilibria and superexchange interaction of the various cobalt ions in LaCoO3, an approximate semiempirical formula has been proposed and used to calculate magnetic susceptibilities of LaCoO3 over a wide temperature range (100-1200 K). The results indicate that there are thermodynamic equilibria between the low spin state Co(III) (t2g6e(g)0) ion, the high spin state Co3+ (t2g4e(g)2) ion, the Co(II) (t2g6e(g)1) ion and the Co(IV) (t2g5e(g)0) ion in LaCoO3. The energy difference between the low spin state Co(III) and the high spin state Co3+ is about 0.006 eV. The content of the low spin state Co(III) ion is predominant in LaCoO3 and the content of the high spin state Co3+ ion varies with temperature, reaching a maximum at about 350 K, then decreasing gradually with increasing temperature. At low temperature the contents of the Co(II) ion and the Co(IV) ion in LaCoO3 are negligible, while above 200 K the contents of both the Co(II) ion and the Co(IV) ion increase with increasing temperature; however, the content of the Co(II) ion always is larger than that of the Co(IV) ion at any temperature. These calculated results are in good agreement with experimental results of the Mossbauer effect, magnetic susceptibility and electrical conductivity of LaCoO3.

MAGNETIC-PROPERTIES OF LANTHANUM MANGANITE AND VALENCE EQUILIBRIA OF MANGANESE

The paramagnetic susceptibility of lanthanum manganite has been measured over a wide temperature range (100-1073 K). On the basis of the thermodynamic equilibria between the various manganese ions with different valence and spin states and the magnetic interactions between the various manganese ions, a semiempirical formula has been proposed to calculate the paramagnetic susceptibilities of lanthanum manganite at different temperatures. The results indicate that most of the discrepancies between the calculated and experimental reciprocal susceptibilities of lanthanum manganite are less than 10% and that the relative contents of the various manganese ions in lanthanum manganite vary with temperature. The relative content of the trivalent manganese ion with a high spin state is dominant over the whole temperature range, while be relative content of the tetravalent manganese ion with a high spin state decreases monotonously with increasing temperature. At 300 K the calculated relative content of the tetravalent manganese ion in lanthanum manganite is about 34%, which is in good agreement with the experimental result (30%). There are some divalent manganese ions present in lanthanum manganite from low temperature to high temperature. The ratio of the relative contents of the tetravalent and divalent manganese ions in the compound varies with temperature. Above 750 K the relative content of the tetravalent manganese ion is less than that of the divalent manganese ion. The variation in the electrical resistivity of lanthanum manganite with temperature has also been interpreted reasonably.

Structural change of laser-irradiated Ge2Sb2Te5 films studied by electrical property measurement

Sheet resistance of laser-irradiated Ge2Sb2Te5 thin films prepared by magnetron sputtering was measured by the four-point probe method. With increasing laser power the sheet resistance undergoes an abrupt drop from 10(7) to 10(3) Omega/square at about 580 mW. The abrupt drop in resistance is due to the structural change from amorphous to crystalline state as revealed by X-ray diffraction (XRD) study of the samples around the abrupt change point. Crystallized dots were also formed in the amorphous Ge2Sb2Te5 films by focused short pulse laser-irradiated, the resistivities at the crystallized dots and the non-crystallized area are 3.375 x 10(-3) and 2.725 Omega m, sheet resistance is 3.37 x 10(4) and 2.725 x 10(7) Omega/square respectively, deduced from the I-V Curves that is obtained by conductive atomic force microscope (C-AFM). (C) 2008 Elsevier B.V. All rights reserved.

Effect of growth conditions on the GaN thin film by sputtering deposition

The phase transition between thermodynamically stable hexagonal wurtzite (h-WZ) gallium nitride (GaN) and metastable cubic zinc-blende (c-ZB) GaN during growth by radio-frequency planar magnetron sputtering is studied. GaN films grown on substrates with lower mismatches tend to have a h-WZ structure, but when grown on substrates with higher mismatches, a c-ZB structure is preferred. GaN films grown under high nitrogen pressure also tend to have a h-WZ structure, whereas a c-ZB structure is preferred when grown under low nitrogen pressure. In addition, low target-power growth not only helps to improve hexagonal GaN (h-GaN) crystalline quality at high nitrogen pressure on low-mismatch substrates, but also enhances cubic GaN (c-GaN) quality at low nitrogen pressure on high-mismatch substrates. (c) 2007 Elsevier B.V. All rights reserved.

Investigation of Interfacial Tensions for Carbon Dioxide Aqueous Solutions by Perturbed-Chain Statistical Associating Fluid Theory Combined with Density-Gradient Theory

The perturbed-chain statistical associating fluid theory and density-gradient theory are used to construct an equation of state (EOS) applicable for the phase behaviors of carbon dioxide aqueous solutions. With the molecular parameters and influence parameters respectively regressed from bulk properties and surface tensions of pure fluids as input, both the bulk and interfacial properties of carbon dioxide aqueous solutions are satisfactorily correlated by adjusting the binary interaction parameter (k(ij)). Our results show that the constructed EOS is able to describe the interfacial properties of carbon dioxide aqueous solutions in a wide temperature range, and illustrate the influences of temperature, pressure, and densities in each phase on the interfacial properties.

Hydrate dissociation conditions for gas mixtures containing carbon dioxide, hydrogen, hydrogen sulfide, nitrogen, and hydrocarbons using SAFT

A new method, a molecular thermodynamic model based on statistical mechanics, is employed to predict the hydrate dissociation conditions for binary gas mixtures with carbon dioxide, hydrogen, hydrogen sulfide, nitrogen, and hydrocarbons in the presence of aqueous solutions. The statistical associating fluid theory (SAFT) equation of state is employed to characterize the vapor and liquid phases and the statistical model of van der Waals and Platteeuw for the hydrate phase. The predictions of the proposed model were found to be in satisfactory to excellent agreement with the experimental data.