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Hi all, I am trying to calculate segregation energy for an impurity atom X using its solution energies at grain boundary and in the bulk of an element Y. The problem is that the pure grain...
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I am trying to calculate the trap binding energy of a small impurity element X at the grain boundary of another element Y using DFT. The equation I found in literature was EbT(X,Y)= E(X)+E(Y) -...
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