A simple analytic modified embedded atom method (MEAM) including a modified term for hcp metals has been developed from the MEAM applied to the fee and bcc metals. The enthalpies of formation of all binary alloy syste...A simple analytic modified embedded atom method (MEAM) including a modified term for hcp metals has been developed from the MEAM applied to the fee and bcc metals. The enthalpies of formation of all binary alloy systems for eight transition hcp metals are calculated with the MEAM. The calculations are in agreement with the experimental data available and results calculated from the Miedema theory. One can conclude that our MEAM is also effective to apply to the hcp metals and their alloys.展开更多
A simple analytic embedded atom method for bcc Fe and fee Al metals is used to calculate the thermodynamic properties of the disordered solid solution and ordered intermetallic alloys of Fe aluminides. The thermodynam...A simple analytic embedded atom method for bcc Fe and fee Al metals is used to calculate the thermodynamic properties of the disordered solid solution and ordered intermetallic alloys of Fe aluminides. The thermodynamic properties, such as the dilute-limit heats of solution, formation enthalpies of disordered solid solutions and intermetallic compounds (Fe3Al in the D0(3) structure type, FeAl in the B2 structure type, and Fe13Al3) are in good agreement with the experimental data, and with the results calculated using the first principles and Miedema theory.展开更多
We report here the photovoltaic behavior of a series of substituted ethenyl aniline derivatives containing donor and acceptor groups. This work indicates that the photovoltaic response is closely correlated with the s...We report here the photovoltaic behavior of a series of substituted ethenyl aniline derivatives containing donor and acceptor groups. This work indicates that the photovoltaic response is closely correlated with the substituents. The molecular structure/photovoltaic response relationship is presented and discussed in terms of the charge separation in an intramolecular charge transfer compound.展开更多
文摘A simple analytic modified embedded atom method (MEAM) including a modified term for hcp metals has been developed from the MEAM applied to the fee and bcc metals. The enthalpies of formation of all binary alloy systems for eight transition hcp metals are calculated with the MEAM. The calculations are in agreement with the experimental data available and results calculated from the Miedema theory. One can conclude that our MEAM is also effective to apply to the hcp metals and their alloys.
文摘A simple analytic embedded atom method for bcc Fe and fee Al metals is used to calculate the thermodynamic properties of the disordered solid solution and ordered intermetallic alloys of Fe aluminides. The thermodynamic properties, such as the dilute-limit heats of solution, formation enthalpies of disordered solid solutions and intermetallic compounds (Fe3Al in the D0(3) structure type, FeAl in the B2 structure type, and Fe13Al3) are in good agreement with the experimental data, and with the results calculated using the first principles and Miedema theory.
文摘We report here the photovoltaic behavior of a series of substituted ethenyl aniline derivatives containing donor and acceptor groups. This work indicates that the photovoltaic response is closely correlated with the substituents. The molecular structure/photovoltaic response relationship is presented and discussed in terms of the charge separation in an intramolecular charge transfer compound.
