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- W2375165655 abstract "Based on the first principle,using density functional theory(DFT),density functional perturbation theory(DFPT) and generalized gradient approximation(GGA) with pseudo-potential method, the lattices,energies,electronic bands and density of states,phonon bands and density of states for the transition metal copper,as well as its heat capacity,bulk modulus,Griineisen parameter,coefficient of thermal expansion in 298.15 K are calculated.The relationship between the energy and lattice of copper is analyzed.The nature of solid-liquid phase changes with the vibration of phonon energy is discussed.A static method to derive the melting temperature for copper is the first suggested.The relationship of melting temperature with pressure is researched.Our calculation of melting temperature is more acceptable than the result with molecular dynamic simulation,compared with the experimental values." @default.
- W2375165655 created "2016-06-24" @default.
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- W2375165655 date "2012-01-01" @default.
- W2375165655 modified "2023-09-25" @default.
- W2375165655 title "First-principle calculation for the lattice and thermodynamics of copper" @default.
- W2375165655 hasPublicationYear "2012" @default.
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