论文部分内容阅读
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.
The systematic science of alloys (SSA) is a framework of the total energy and total volume to be separated. 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 the 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. These potential energies sequences, the potential energies and heats of formation of the disordered Au1-xCux alloys at 0 K are calculated. 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 describtion ing thermodynamic properties of the compounds, ordered and disordered phases and for establishing the phase diagram of the Au-Cu system in the future.