Theoretical studies of structural phase transitions in actinide metals
- Los Alamos National Lab., NM (United States)
- Uppsala Univ. (Sweden). Dept. of Physics
Accurate full-potential, relativistic, total energy electronic structure calculations have been carried out over a range of volumes for selected rare-earth and actinide elements in crystal structures experimentally observed in these elements. Correct zero temperature crystal structures are obtained, and calculated equilibrium properties are in reasonable agreement with experiment. Results of these calculations suggest that the unusual equilibrium crystal structures occurring in the light actinides are characteristic of narrow band metals in general and that the light actinides will exhibit structural phase transitions to high symmetry structures under compression. A balance between one-electron bandwidths and band fillings and the electrostatic energy of the crystal lattice produces a tendency toward high-symmetry structures at broad bandwidths and low-symmetry structures at narrow bandwidths. Allowing for expansion as well as contraction, simple metals, transition metals and actinides can be ``stabilized`` in low- and high-symmetry crystal structures.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 10190545
- Report Number(s):
- LA-UR--93-3249; CONF-930905--3; ON: DE94000796
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical studies of the crystal structure of rare earths and actinides at zero temperature
Theoretical studies of the crystal structure of rare earths and actinides at zero temperature