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.
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.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 10676034 and 10875142, and the National Basic Research Program of China under Grant No 2005CB724400.
