Rules of molten salt phase diagrams of binary system MeX-Me’X4 (Me is monovalent metal, Me’ quadrivalent metal, X halides) were investigated using chemincal bond parameter and pattern recognition-artificial neural n...Rules of molten salt phase diagrams of binary system MeX-Me’X4 (Me is monovalent metal, Me’ quadrivalent metal, X halides) were investigated using chemincal bond parameter and pattern recognition-artificial neural networks method. Formability of intermediate compounds, chemical stiochiometry, melting type (congruent or incongruent) of intermediate compounds Me2Me’X6 and MeMe’X5 were summarized and predicted, the results were of good reliability.展开更多
Chemical bond parameters, that is, bond covalency, bond valence, macroscopic linear susceptibility, and oxidation states of elements in Sr3MRhO6(M-Sm, Eu, Tb, Dy, Ho, Er, Yb) have been calculated. The results indicat...Chemical bond parameters, that is, bond covalency, bond valence, macroscopic linear susceptibility, and oxidation states of elements in Sr3MRhO6(M-Sm, Eu, Tb, Dy, Ho, Er, Yb) have been calculated. The results indicate that the bond covalency of M-O decreases sharply with the decrease of ionic radius of M3+ from Sm to Yb, while no obvious trend has been found for Rh-O and Sr-O bonds. The global instability index indicates that the crystal structures of Sr3MrhO6(M=Sm, Eu, Tb, Dy, Ho) have strained bonds.展开更多
The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the...The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the occurrence of 1 : 1 lanthanide intermetallic compounds with CsClstructure and the other for prediction of congruent or incongruent melting types, were developed. Four regression neural models were also developed for prediction of melting point of these compounds. In order to get rid of overfitting, cross-vahdation method was used for the neural models. And satisfactory results were obtained in all of the neural models in this paper.展开更多
文摘Rules of molten salt phase diagrams of binary system MeX-Me’X4 (Me is monovalent metal, Me’ quadrivalent metal, X halides) were investigated using chemincal bond parameter and pattern recognition-artificial neural networks method. Formability of intermediate compounds, chemical stiochiometry, melting type (congruent or incongruent) of intermediate compounds Me2Me’X6 and MeMe’X5 were summarized and predicted, the results were of good reliability.
文摘Chemical bond parameters, that is, bond covalency, bond valence, macroscopic linear susceptibility, and oxidation states of elements in Sr3MRhO6(M-Sm, Eu, Tb, Dy, Ho, Er, Yb) have been calculated. The results indicate that the bond covalency of M-O decreases sharply with the decrease of ionic radius of M3+ from Sm to Yb, while no obvious trend has been found for Rh-O and Sr-O bonds. The global instability index indicates that the crystal structures of Sr3MrhO6(M=Sm, Eu, Tb, Dy, Ho) have strained bonds.
文摘The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the occurrence of 1 : 1 lanthanide intermetallic compounds with CsClstructure and the other for prediction of congruent or incongruent melting types, were developed. Four regression neural models were also developed for prediction of melting point of these compounds. In order to get rid of overfitting, cross-vahdation method was used for the neural models. And satisfactory results were obtained in all of the neural models in this paper.
