Application of the Compound-Energy Model to Oxide Systems/ Anwendung des „Compound-Energy“-Modells auf Oxidsysteme

Author(s):  
Mats Hillert ◽  
Bo Jansson ◽  
Bo Sundman
Calphad ◽  
1996 ◽  
Vol 20 (3) ◽  
pp. 333-341 ◽  
Author(s):  
Mats Hillert

1992 ◽  
Vol 13 (5) ◽  
pp. 459-475 ◽  
Author(s):  
T. I. Barry ◽  
A. T. Dinsdale ◽  
J. A. Gisby ◽  
B. Hallstedt ◽  
M. Hillert ◽  
...  

1986 ◽  
Vol 34 (3) ◽  
pp. 437-445 ◽  
Author(s):  
J.-O. Andersson ◽  
A.Fernandez Guillermet ◽  
M. Hillert ◽  
B. Jansson ◽  
B. Sundman

Author(s):  
K. L. Merkle

The atomic structures of internal interfaces have recently received considerable attention, not only because of their importance in determining many materials properties, but also because the atomic structure of many interfaces has become accessible to direct atomic-scale observation by modem HREM instruments. In this communication, several interface structures are examined by HREM in terms of their structural periodicities along the interface.It is well known that heterophase boundaries are generally formed by two low-index planes. Often, as is the case in many fcc metal/metal and metal/metal-oxide systems, low energy boundaries form in the cube-on-cube orientation on (111). Since the lattice parameter ratio between the two materials generally is not a rational number, such boundaries are incommensurate. Therefore, even though periodic arrays of misfit dislocations have been observed by TEM techniques for numerous heterophase systems, such interfaces are quasiperiodic on an atomic scale. Interfaces with misfit dislocations are semicoherent, where atomically well-matched regions alternate with regions of misfit. When the misfit is large, misfit localization is often difficult to detect, and direct determination of the atomic structure of the interface from HREM alone, may not be possible.


Author(s):  
Dominic Di Toro ◽  
Kevin P. Hickey ◽  
Herbert E. Allen ◽  
Richard F. Carbonaro ◽  
Pei C. Chiu

<div>A linear free energy model is presented that predicts the second order rate constant for the abiotic reduction of nitroaromatic compounds (NACs). For this situation previously presented models use the one electron reduction potential of the NAC reaction. If such value is not available, it has been has been proposed that it could be computed directly or estimated from the electron affinity (EA). The model proposed herein uses the Gibbs free energy of the hydrogen atom transfer (HAT) as the parameter in the linear free energy model. Both models employ quantum chemical computations for the required thermodynamic parameters. The available and proposed models are compared using second order rate constants obtained from five investigations reported in the literature in which a variety of NACs were exposed to a variety of reductants. A comprehensive analysis utilizing all the NACs and reductants demonstrate that the computed hydrogen atom transfer model and the experimental one electron reduction potential model have similar root mean square errors and residual error probability distributions. In contrast, the model using the computed electron affinity has a more variable residual error distribution with a significant number of outliers. The results suggest that a linear free energy model utilizing computed hydrogen transfer reaction free energy produces a more reliable prediction of the NAC abiotic reduction second order rate constant than previously available methods. The advantages of the proposed hydrogen atom transfer model and its mechanistic implications are discussed as well.</div>


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