γ- and α-Ce phase diagram: First-principle calculation*

摘要: Controversies about the phase diagram for isostructural γ ↔ α transition of cerium have long been standing out several decades. To seek insight into problems, high-precision equations state (EOS) γ- and α-cerium are constructed based on first-principle calculation. Versus previous works, strong anharmonic effects ion vibration variation magnetism γ-cerium stressed. The new EOS generally agrees well with experimental data regarding thermodynamics, diagrams, transitions. However, predicts that another part boundary in pressure-temperature space may exist except commonly known boundary. In addition, well-known critical point seems to be a translate from stable an unstable state.