%0 Journal Article
%T Theoretical study of thermodynamic properties of metal Be<br>金属铍热力学性质的理论研究
%A Song Hai-Feng
%A Liu Hai-Feng
%A <br>宋海峰
%A 刘海风
%J 物理学报
%D 2007
%I 
%X 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.
%K thermodynamics properties
%K equation of state
%K first-principles calculations<br>热力学性质
%K 物态方程
%K 第一原理计算
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=C81EB08521E81379&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=94C357A881DFC066&sid=2FD5A51E36BB2863&eid=A66F9C7240EBF5BE&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=28