Ab-Initio Study of (111) to (001) Texture Transformation in Ag Thin Films

抄録

First-principles density functional theory was used to study the (111) to (001) texture transformation in Ag thin films. The texture transformation was experimentally observed and studied during annealing of Ag thin films. Ag(111) showed the lowest surface energy of 0.031 eV/Ų, whereas Ag(001) showed a surface energy of 0.040 eV/Ų. Ag films grown along 〈111〉 and 〈001〉 exhibited epitaxial hardening and softening behavior, respectively. Further, we found that the strain-induced texture transformation of Ag thin films from (111) to (001) can also be realized under a hydrostatic compressive strain of 2.25% or a biaxial compressive strain of 3%. Our results agree greatly with previously reported experimental observations on texture transformation in Ag thin films.

Fig. 3 The total energies obtained under hydrostatic (solid line) and epitaxial (dashed line) strain for the (111)-oriented (circle) and (001)-oriented (square) bulk Ag as a function of in-plane lattice constants. Compressive strain regions from strain of −3% to 0 (lowest-energy structures) and tensile strain regions from 0 to strain of 3%.