Jerabek Paul, Burrows Antony, Schwerdtfeger Peter
Institute of Hydrogen Technology, Helmholtz-Zentrum Hereon, Max-Planck-Str. 1, 21502, Geesthacht, Germany.
The New Zealand Institute for Advanced Study, Center for Theoretical Chemistry and Physics, Massey University, 0632, Auckland, New Zealand.
Chem Commun (Camb). 2022 Dec 1;58(96):13369-13372. doi: 10.1039/d2cc04928g.
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 activiation 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.
沿着立方体形体心立方到面心立方转变路径对金属锂进行的密度泛函计算表明，体心立方相与面心立方相是准简并的，其活化能垒非常小，仅为0.1千焦每摩尔，但根据朗道理论，在较高温度下它会成为主导相。这解决了关于锂的这两个相的长期争议。
