Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co)_1+2xTi_1–xO₃ Thin Films

Journal Article · 17 February 2022 · Physica Status Solidi B. Basic Solid State Physics

DOI: https://doi.org/10.1002/pssb.202100583 · OSTI ID:1879955

Frantti, Johannes  ^[1]; Fujioka, Yukari ^[1]; Rouleau, Christopher  ^[2]; Puretzky, Alexander  ^[2]

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1. Finnish Research and Engineering, Jaalaranta Helsinki (Finland)
2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

In this work, a computer code for simulating high-resolution X-ray diffraction (XRD) data from disordered crystals with arbitrary spatial composition and local lattice parameters is developed. Simulated patterns are compared with the experimental data collected on a single phase, highly crystalline (Ni_0.42Co_0.58)_2.22Ti_0.39O₃ solid-solution thin film exhibiting a large number of subsidiary minima. As a case study, the edge dislocations in hexagonal (Ni,Co)₃O₃ thin films with Burgers vector parallel and perpendicular to the a-axis and c-axis, respectively, are modeled. No peak profiles are assumed and thus issues related to profile fitting are avoided. Both macroscopic features, such as film thickness, and atomic-scale structure, such as dislocations, are simultaneously modeled. Simulations are run on a desktop machine. Commonly applied database-based phase identification routines can result in wrong phase identification, unless intensities are properly modeled. Modeling tools of diffractometer manufacturers are compared with the present approach. An example of how simulated reciprocal lattice patterns can be used to choose relevant measurement geometries in defected thin films is given.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
• Sponsoring Organization: Reciprocal Engineering (RE Ltd.); USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1879955
• Journal Information: Physica Status Solidi B. Basic Solid State Physics, Journal Name: Physica Status Solidi B. Basic Solid State Physics Journal Issue: 4 Vol. 259; ISSN 0370-1972
• Publisher: Wiley-BlackwellCopyright Statement
• Country of Publication: United States
• Language: English