摘要First-principles calculations of equation of state and single-crystal elastic constants of copper are carried out up to twofold compression. The Helmholtz free energies are calculated using the quasi-harmonic phonon approach based on density-functional theory within both the local density approximation and the generalized gradient approximation (GGA). We find that the results calculated within GGA agree better with the experimental measurements in overall. The equation of state and the zero-pressure single-crystal elastic constants are close to the experimental values.
Abstract：First-principles calculations of equation of state and single-crystal elastic constants of copper are carried out up to twofold compression. The Helmholtz free energies are calculated using the quasi-harmonic phonon approach based on density-functional theory within both the local density approximation and the generalized gradient approximation (GGA). We find that the results calculated within GGA agree better with the experimental measurements in overall. The equation of state and the zero-pressure single-crystal elastic constants are close to the experimental values.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
BAI Li-Gang;LIU Jing. Equation of State and Elastic Constants of Compressed fcc Cu[J]. 中国物理快报, 2010, 27(3): 36403-036403.
BAI Li-Gang, LIU Jing. Equation of State and Elastic Constants of Compressed fcc Cu. Chin. Phys. Lett., 2010, 27(3): 36403-036403.
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2010, Vol. 27 
