论文标题
用单个参数解决问题：金属锂的平滑BCC到FCC相变
Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium
论文作者
论文摘要
金属锂沿着立方体BCC-FCC转换路径的密度功能计算表明，BCC相具有准排定，而FCC相具有0.1〜KJ/mol的非常小的激活屏障，但根据Landau理论，在较高的温度下成为较高温度的主要相位。这解决了关于锂两个阶段的长期争议。
Density functional calculations for metallic lithium along a cuboidal bcc-to-fcc transformation path demonstrate that the bcc phase is quasi-degenerate with the fcc phase with a very small activation barrier of 0.1~kJ/mol, but becomes the dominant phase at higher temperatures in accordance with Landau theory. This resolves the long-standing controversy about the two phases for lithium.
