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
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
Comprehensively considering energy, volume and electronic structure of alloys, the ninth equation was determined as the interaction function of Nb-Mo alloys system in BCC structure on the basis of idea of systematic s...Comprehensively considering energy, volume and electronic structure of alloys, the ninth equation was determined as the interaction function of Nb-Mo alloys system in BCC structure on the basis of idea of systematic science of alloys, experimental lattice constants and heats of formation of disordered Nb（1-x）Mox alloys. The structural parameters and properties of Nb and Mo characteristic atoms sequences and corresponding characteristic crystals sequences were determined in Nb-Mo alloys system. The electronic structure and physical properties of disordered Nb（1-x）Mox alloys system were calculated according to concentration of characteristic atoms of disordered alloys. The change trend of physical properties is the same as that of electronic structure.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.
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.
基金Project (50954006) supported by the National Natural Science Foundation of ChinaProject (2009GK3152) supported by the Hunan Science and Technology Department, China+1 种基金Project (201012) supported by the Hunan Provincial Construction Department, ChinaProject (K1003048-11) supported by the Changsha City Science and Technology Department, China
文摘Comprehensively considering energy, volume and electronic structure of alloys, the ninth equation was determined as the interaction function of Nb-Mo alloys system in BCC structure on the basis of idea of systematic science of alloys, experimental lattice constants and heats of formation of disordered Nb（1-x）Mox alloys. The structural parameters and properties of Nb and Mo characteristic atoms sequences and corresponding characteristic crystals sequences were determined in Nb-Mo alloys system. The electronic structure and physical properties of disordered Nb（1-x）Mox alloys system were calculated according to concentration of characteristic atoms of disordered alloys. The change trend of physical properties is the same as that of electronic structure.
