Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: September 29-October 12, 2002
- I completed calculation of adiabatic surfaces for hexagonal phase (hcp) for metallic
Pb, Zr, and Sr.
- I have built phase diagrams and enthalpy plots for a15, bcc, fcc, diamond,
hcp and sc phases of metallic Pb, Zr, and Sr and determined possible phase
transitions at T=0K and pressures, where the phase transitions occur.
Work in progress:
Computations of phase diagram for ZrO2.
Dr. Eugene Heifets,