Abstract:
Recent advances in computational techniques have led to the possibility of performing
first principles calculations of the energetics of alloy formation on systems involving
several hundred atoms. This includes impurity concentrations in the 1%range as
well as realistic models of disordered materials (including liquids), vacancies, and grain
botmdaries. The new techniques involve the use of soft, fully nordocal pseudopotentials.
iterative diagonalization, and parallel computing algorithms. This approach has been
pioneered by Car and Parrinello. Here we give a review of recent results using parallel
and serial algorithms by our group on metallic systems including liquid aluminum
and liquid sodium, and also new results on vacancies in aluminum and on aluminummagnesium
alloys.
