Debye temperature for binary alloys and its relationship with cohesive energy

摘要

AbstractThe cohesive energy, formation enthalpies, and elastic constants of AgAl, AuAg, AuPd, AuPt, CuNi, CuPt, NiPb, NiPd, NiPt, and PtPd alloys are calculated by molecular dynamics simulation and first-principle calculation. It is found that the calculated formation enthalpies generally agree with the availible experimental data. The Debye temperatures of these alloys with different compositions are computed from the obtained elastic constants. An empirical relationship between Debye temperature and cohesive energy is developed, which is confirmed by both the simulation and calculation.Highlights?A systematic study is carried out on the cohesive energy, formation enthalpies, and Debye temperature of a serials of binary transition metal alloys via both molecular dynamics simulation and first-principle calculation.?The calculated formation enthalpies agree with the available experimental data.?An empirical relationship between Debye temperature and cohesive energy is developed, which is confirmed by both th