The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and ...The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and molecules was employed to calculate the valence electron structures(VES) of Al3Ti and Al3Sc.The conclusions can be drawn that,in the two alloys Al-Ti and Al-Sc,the different valence electron structures of Al3Ti and Al3Sc and the consequent differences of growth habit of the two particles,and the different interfacial electron density between particles and matrix fundamentally lead to the differences of grain-refining effect between Sc and Ti additions on aluminum and make Sr the better grain-refiner of aluminum.展开更多
The magnetisms of RCo5（R = rare earth） intermetallics are systematically studied with the empirical electron theory of solids and molecules（EET）.The theoretical moments and Curie temperatures agree well with exper...The magnetisms of RCo5（R = rare earth） intermetallics are systematically studied with the empirical electron theory of solids and molecules（EET）.The theoretical moments and Curie temperatures agree well with experimental ones.The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo5 intermetallic compounds.The moments of RCo5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth,and the s electrons also affect the magnetic moments by the hybridization of d and s electrons.It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons.In the heavy rare-earth-based RCo5 intermetallics,the contribution to magnetic moment originates from the 3d and 4f electrons.The covalence electrons and lattice electrons also affect the Curie temperature,which is proportional to the average moment along the various bonds.展开更多
The valence electron structures of Sr- and Mg-doped LaGaO3 ceramics with different compositions were calculated by Empirical Electron Theory of Solids and Molecules （EET）. A criterion for the ionic conductivity was ...The valence electron structures of Sr- and Mg-doped LaGaO3 ceramics with different compositions were calculated by Empirical Electron Theory of Solids and Molecules （EET）. A criterion for the ionic conductivity was proposed, i.e. the 1/（nAnB） increases with increasing the ionic conductivity when x or y〈20% （in molar fraction）.展开更多
The effects of Sm doping into CuInTe_(2) chalcopyrite on the cohesive energy before and after light absorption are systematically investigated by the empirical electron theory(EET) of solids and molecules.The results ...The effects of Sm doping into CuInTe_(2) chalcopyrite on the cohesive energy before and after light absorption are systematically investigated by the empirical electron theory(EET) of solids and molecules.The results show that the static energy of CuIn_(1-x)Sm_(x)Te_(2) decreases with Sm content increasing due to the valence electronic structure modulated by doping Sm into CuIn_(1-x)Sm_(x)Te_(2).The calculated optical absorption transition energy from the static state to the excited energy level in CuIn_(1-x)Sm_(x)Te_(2) accords well with the experimental absorption bandgap of CuIn_(1-x)Sm_(x)Te_(2).Moreover,it is found that the energy bandgap of CuIn_(1-x)Sm_(x)Te_(2) is significantly widened with Sm content increasing due to its special valent electron structure,which is favorable for enhancing the light absorption in a wider range and also for the potential applications in solar cells.展开更多
基金Project(20050003042) supported by Research Fund for the Doctoral Program of Higher Education of China
文摘The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and molecules was employed to calculate the valence electron structures(VES) of Al3Ti and Al3Sc.The conclusions can be drawn that,in the two alloys Al-Ti and Al-Sc,the different valence electron structures of Al3Ti and Al3Sc and the consequent differences of growth habit of the two particles,and the different interfacial electron density between particles and matrix fundamentally lead to the differences of grain-refining effect between Sc and Ti additions on aluminum and make Sr the better grain-refiner of aluminum.
基金Project supported by the National Natural Science Foundation of China(Grant No.11274110)
文摘The magnetisms of RCo5（R = rare earth） intermetallics are systematically studied with the empirical electron theory of solids and molecules（EET）.The theoretical moments and Curie temperatures agree well with experimental ones.The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo5 intermetallic compounds.The moments of RCo5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth,and the s electrons also affect the magnetic moments by the hybridization of d and s electrons.It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons.In the heavy rare-earth-based RCo5 intermetallics,the contribution to magnetic moment originates from the 3d and 4f electrons.The covalence electrons and lattice electrons also affect the Curie temperature,which is proportional to the average moment along the various bonds.
文摘The valence electron structures of Sr- and Mg-doped LaGaO3 ceramics with different compositions were calculated by Empirical Electron Theory of Solids and Molecules （EET）. A criterion for the ionic conductivity was proposed, i.e. the 1/（nAnB） increases with increasing the ionic conductivity when x or y〈20% （in molar fraction）.
文摘The effects of Sm doping into CuInTe_(2) chalcopyrite on the cohesive energy before and after light absorption are systematically investigated by the empirical electron theory(EET) of solids and molecules.The results show that the static energy of CuIn_(1-x)Sm_(x)Te_(2) decreases with Sm content increasing due to the valence electronic structure modulated by doping Sm into CuIn_(1-x)Sm_(x)Te_(2).The calculated optical absorption transition energy from the static state to the excited energy level in CuIn_(1-x)Sm_(x)Te_(2) accords well with the experimental absorption bandgap of CuIn_(1-x)Sm_(x)Te_(2).Moreover,it is found that the energy bandgap of CuIn_(1-x)Sm_(x)Te_(2) is significantly widened with Sm content increasing due to its special valent electron structure,which is favorable for enhancing the light absorption in a wider range and also for the potential applications in solar cells.
