Phase Stability of Pu and Pu-Ga Alloys from Atomistic Calculations

摘要

From a structural point of view, Pu is one of the most interesting elements in the periodic table. Its zero pressure phase diagram contains six solid phases as well as the liquid phase. Complicating our understanding of Pu is the fact that the f-electrons seem to have different character in the various crystal structures. These changes manifest themselves in the curious situation that the close-packed fcc phase has the largest volume per atom of all of the phases. Similarly, Ga has five solid equilibrium phases at various temperatures and pressures. The experimental Pu-Ga phase diagram shows eleven additional phases, and the low-temperature, low-Ga content area is still the subject of debate.