The systematic science of alloys(SSA)is a framework of the total energy and total volume able to be separated.The potential energy sequences of characteristic atoms at the central sites of the basic clusters in the fc...The systematic science of alloys(SSA)is a framework of the total energy and total volume able to be separated.The potential energy sequences of characteristic atoms at the central sites of the basic clusters in the fcc-based lattice Au-Cu system are separated out from smaller experimental heats of formation of L10-AuCu and L12-AuCu3 compounds only,by nine potential energy E-functions and through the use of structural unit inversion method.From these potential energy sequences,the potential energies and heats of formation of the disordered Au1-xCux alloys at 0 K are calculated.The potential energies,heats of formation and Tc-temperatures of order-disorder transitions of the L10-AuCu,L12-Au3Cu and L12-AuCu3 compounds,as well as the Au3Cu-,AuCu-and AuCu3-type ordered alloys with maximal ordering degrees are calculated too.The results show that the 5th E-function may be chosen for developing it into the free energy-,enthalpy-,vibrational energy-and vibrational entropy-functions for describing thermodynamic properties of the compounds,ordered and disordered phases and for establishing the phase diagram of the Au-Cu system in the future.展开更多
By means of the first-principles calculations, we reveal that B40 presents superatomic properties. It not only has superatomic 1S, 1P, 1D and 1F orbitals, but also has superatomic orbitals 2S, 2P, 2D and 2F. The super...By means of the first-principles calculations, we reveal that B40 presents superatomic properties. It not only has superatomic 1S, 1P, 1D and 1F orbitals, but also has superatomic orbitals 2S, 2P, 2D and 2F. The superatomic 2F orbital of B40 is partially occupied, thus adding six electrons to the cluster leads to a superatomic structure of fully occupied shells. The computed nucleus-independent chemical shift values suggest that the B406 is of higher electron delocalization than B40 itselL Our work opens up a new perspective for the superatomic physics in boron fullerene family,展开更多
Schroedinger's wave equation is solved in Thomas-Fermi potential including the self-interaction modification of elctrons for arbitrary matter density and temperature,In order to describe relativistic effects,the m...Schroedinger's wave equation is solved in Thomas-Fermi potential including the self-interaction modification of elctrons for arbitrary matter density and temperature,In order to describe relativistic effects,the mass-velocity correction,the Darwin correction and the spin-orbit coupling terms are included in the wave equation.Calculations are presented for the Fe^26 and Rb^37 atoms at a few temperatures and matter densities.Comparisons of present results with other more accurate one^[9] are given in Table.The data obtained by the present method are not bad.展开更多
基金Project(50471058)supported by the National Natural Science Foundation of ChinaProject(08JJ3099)supported by the Natural Science Foundation of Hunan Province,China
文摘The systematic science of alloys(SSA)is a framework of the total energy and total volume able to be separated.The potential energy sequences of characteristic atoms at the central sites of the basic clusters in the fcc-based lattice Au-Cu system are separated out from smaller experimental heats of formation of L10-AuCu and L12-AuCu3 compounds only,by nine potential energy E-functions and through the use of structural unit inversion method.From these potential energy sequences,the potential energies and heats of formation of the disordered Au1-xCux alloys at 0 K are calculated.The potential energies,heats of formation and Tc-temperatures of order-disorder transitions of the L10-AuCu,L12-Au3Cu and L12-AuCu3 compounds,as well as the Au3Cu-,AuCu-and AuCu3-type ordered alloys with maximal ordering degrees are calculated too.The results show that the 5th E-function may be chosen for developing it into the free energy-,enthalpy-,vibrational energy-and vibrational entropy-functions for describing thermodynamic properties of the compounds,ordered and disordered phases and for establishing the phase diagram of the Au-Cu system in the future.
基金supported by the National Natural Science Foundation of China (11674123)the Science and Technology Development Program of Jilin Province of China (20150519021JH)
文摘By means of the first-principles calculations, we reveal that B40 presents superatomic properties. It not only has superatomic 1S, 1P, 1D and 1F orbitals, but also has superatomic orbitals 2S, 2P, 2D and 2F. The superatomic 2F orbital of B40 is partially occupied, thus adding six electrons to the cluster leads to a superatomic structure of fully occupied shells. The computed nucleus-independent chemical shift values suggest that the B406 is of higher electron delocalization than B40 itselL Our work opens up a new perspective for the superatomic physics in boron fullerene family,
文摘Schroedinger's wave equation is solved in Thomas-Fermi potential including the self-interaction modification of elctrons for arbitrary matter density and temperature,In order to describe relativistic effects,the mass-velocity correction,the Darwin correction and the spin-orbit coupling terms are included in the wave equation.Calculations are presented for the Fe^26 and Rb^37 atoms at a few temperatures and matter densities.Comparisons of present results with other more accurate one^[9] are given in Table.The data obtained by the present method are not bad.
