锂的物态方程及相结构稳定性

EOS and Phase Structure Stability of Lithium

Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

摘要: 用能带论LMTO方法，在对bcc、fcc锂的能带结构进行自洽计算的基础上，对两种结构的物态方程做了计算。压缩比1～12、压力至103 GPa的计算结果分别与实验（3）及TF统计模型进行了比较。通过对总能的计算，研究了晶体结构的稳定性。说明在我们所研究的压力范围内，fcc结构比bcc结构更稳定。
- 锂 /
- 物态方程 /
- 相结构
Abstract: Using the LMTO method, we calculated the EOS for bcc and fcc lithium with compressibility ranging from 1 to 12. The results (: 1~12, pressure up to 103 GPa) are compared with the experiments (3) and the TF model. The phase structure stability was studied by calculating the total energy. It is shown that the fcc structure is stabler than the bcc one.
- lithium /
- equation of state /
- phase structure