Phase relations and properties of lithium via molecular dynamics

The phase diagram of lithium in the region 295<~T<~600 K and 0<~p<~12 GPa has been studied theoretically with the use of the recently developed molecular dynamics formalism of Parrinello and Rahman. Excellent agreement between theory and experiment has been obtained for (1) the room-temperature bcc-fcc structural phase transition; (2) the temperature dependence of the bcc-fcc phase boundary; (3) the room-temperature compression curves for the bcc and fcc phases; and (4) the bcc-liquid melting curve. Additionally, a theoretical prediction has been made for the isobaric thermal expansion from 400 to 600 K at 5 GPa pressure.