Study of defects in Pd thin films on Au(100) using molecular dynamics
ZS Pereira and EZ da Silva, PHYSICAL REVIEW B, 81, 195417 (2010).
We used molecular dynamics with embedded-atom method to model the growth of a Pd thin film deposited on Au(100) for a system with approximately 100 000 atoms. We showed that the Pd film grew under stress on the Au substrate with face-centered-cubic structure. After the deposition of 9 monolayers, the stress stored in the Pd film relaxed with the formation of defects, stacking faults in the structure of Pd forming a pattern of deformation in the film. We analyzed the structures obtained in the simulation using the centrosymmetry parameter and angular distribution functions proposed by Ackland and Jones. Analysis of monolayer spacing, coordination number, and normal compressive strain for small deformation are presented. To quantitatively access the defect formation we also measured the stress tensor evolution during growth, which clearly showed the change in structure. All these results were in agreement with the structure analysis giving a nice understanding of the formation of these defected structures.
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