Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co)1+2xTi1−xO3 Thin Films

Johannes Frantti; Yukari Fujioka; Christopher Rouleau; Alexander Puretzky

doi:10.1002/pssb.202100583

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

Johannes Frantti
, Yukari Fujioka
, Christopher Rouleau
, Alexander Puretzky

Functional Hybrid Nanomaterials

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	2100583
Journal	Physica Status Solidi (B) Basic Research
Volume	259
Issue number	4
DOIs	https://doi.org/10.1002/pssb.202100583
State	Published - Apr 2022

Funding

All experimental work was conducted at the Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. The authors thank Dr. Jong Keum (Oak Ridge National Laboratory) for his help with X-ray diffraction measurements conducted at CNMS. The project was financed by Reciprocal Engineering—RE Ltd. RE is a Helsinki, Finland-based company, which develops new magnetic thin-film materials functional at and above room temperature for semiconductor industry. This manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). All experimental work was conducted at the Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. The authors thank Dr. Jong Keum (Oak Ridge National Laboratory) for his help with X‐ray diffraction measurements conducted at CNMS. The project was financed by Reciprocal Engineering—RE Ltd. RE is a Helsinki, Finland‐based company, which develops new magnetic thin‐film materials functional at and above room temperature for semiconductor industry. This manuscript has been co‐authored by UT‐Battelle, LLC, under contract DE‐AC05‐00OR22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Keywords

defects
diffraction
edge dislocations
hexagonal
scattering
simulation
thin films

Access to Document

10.1002/pssb.202100583

Cite this

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title = "Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co)1+2xTi1−xO3 Thin Films",

abstract = "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 (Ni0.42Co0.58)2.22Ti0.39O3 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.",

keywords = "defects, diffraction, edge dislocations, hexagonal, scattering, simulation, thin films",

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AB - 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 (Ni0.42Co0.58)2.22Ti0.39O3 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.

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