Theoretical study of thermodynamic properties of metal Be
金属铍热力学性质的理论研究

We present first-principles calculations combined with mean-field potential model to study the thermodynamic properties of hexagonal-close-packed (hcp) Be for pressures up to 150GPa and temperatures up to 1500K, including the properties of Be under ambient conditions, the isothermal equation of state up to high pressure, the temperature dependence of equilibrium volumes and bulk modulus under ambient pressure, and Hugoniot curve in the P-V plane. The equationof state at zero temperature is computed based on density-functional theory within the generalized-gradient approximation. The vibrational contributions are calculated by the mean-field potential model. Due to high Debye temperature of Be, we consider the zero-point energy correction to the free energy. The calculated properties are in good agreement with available static and shock-wave experimental measurements.