Atomic displacements in Cu metal due to substitutional transition metal impurities are investigated using the discrete lattice model and the Kanzaki lattice static method. The effective ion-ion interaction potential, due to Wills and Harrison, is used to evaluate the dynamical matrix and the impurity-induced forces. The results for atomic displacements due to 3d, 4d and 5d impurities (Co, Ni, Pd, Ag, Pt and Au) in Cu are given up to 20 nearest impurity neighbors, and these are compared with the available experimental data; they are found to agree. The lattice shows expansion due to Co, Pd, Ag, Pt and Au impurities and contraction due to Ni impurities. The maximum displacement, 2.3% of 1NN distance, was found for the CuAu alloy, while the minimum displacements, 0.43% of 1NN distance was found for the CuNi alloy. The relaxation energies for the Ni and Pd impurities were found to be less than that of the other types of impurities, therefore these impurities may easily be solvable in Cu.
為了持續優化網站功能與使用者體驗,本網站將Cookies分析技術用於網站營運、分析和個人化服務之目的。
若您繼續瀏覽本網站,即表示您同意本網站使用Cookies。