What Determines Which Structure a Metal Will Have

4 What Determines Which Structure a Metal Will Have  

We have just shovm that the fee and hep structures have the same number of neighbors, so there could not be much difference in the energies of the two systems. So what determines 

The ability to compute the free energies of various possible structures has evolved over the years beginning with early attempts to obtain self-consistent solutions to the Schrodinger equation for a many electron system. This computational capability was greatly enhanced in the 1970s by the development of the density functional theory (DFT) that earned Walter Kohn the 1998 Nobel Prize in chemistry. The essence of the DFT is the replacement of the many-bodied wavefunction, which has 3N variables, with a density function containing only three variables. 

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