Fig. 7
From: Mechanical properties of Fe-rich Si alloy from Hamiltonian
Local-energy decomposition of the GB segregation energy of a substitutional impurity atom.36 The segregation energy is defined by the total-energy change from the initial system (left two structures) consisting of a pure GB and a bulk crystal containing an isolated impurity to the final system (right two configurations) consisting of an impurity-segregated GB and a pure bulk crystal. By the local-energy decomposition, the segregation energy is expressed by a sum of the four terms, T 1 , T 2 , T 3 , and T 4
