Study on the interface structure of transition metal nitride thin films by advanced electron microscopy

Publikationen: Thesis / Studienabschlussarbeiten und HabilitationsschriftenDissertation

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Study on the interface structure of transition metal nitride thin films by advanced electron microscopy. / Chen, Zhuo.
2021.

Publikationen: Thesis / Studienabschlussarbeiten und HabilitationsschriftenDissertation

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@phdthesis{0082adc3b63f457895ed9fd713fe5a0c,
title = "Study on the interface structure of transition metal nitride thin films by advanced electron microscopy",
abstract = "Multilayer coatings have excellent hardness and toughness, which largely depends on their microscopic interface structure. Therefore, characterizing the interface of materials on the atomic scale is very important for a comprehensive understanding of the mechanical properties of multilayer coatings. This thesis is to study the interface characteristics of transition metal nitrides (TMNs) multilayer hard coatings and their interface-related phenomena by a spherical aberration-corrected transmission electron microscopy. The first part of this thesis studies the interface effect on the metastable phase stability. HRTEM studies reveal that the different growth orientation exhibits a dissimilar capability to stabilize the metastable phase. Contrary to the <111> orientation, in both <110> and <100> orientations, several unusually highly mismatched cubic-CrN/wurtzite-AlN interface structures form as soon as wurtzite-AlN is present. DFT studies suggest that the larger critical thickness of the AlN layers in <100> and <110> orientation is allowed by the lower surface energy and higher cubic/wurtzite interfacial energy. These findings enrich the metastable-phase stabilization mechanism in multilayer and further offer a pathway for the design of high-quality superlattice coating. The second part of this thesis studies the phenomenon of interface intermixing driven by plastic deformation. Using the atomic-resolution electron microscopy and spectroscopy, together with theoretical calculations (MD and DFT simulation), a nanoindentation-induced large-scale alloying (forming a solid solution) at the TiN/AlN superlattice interfaces is first revealed. The alloying substantially reduces the interface density and leads to a sharp drop in the dislocation density, consequently reducing the achievable strength. These findings rationalize the mechanism responsible for the currently not well-understood inverse Hall-Petch effect in superlattice coatings with a relatively small bilayer period. In the final part, the TMN CrN twinning at the heterophase interface and the deformation mechanism of the twin interface have been studied in detail. A high density of rock-salt CrN twins with ?3{112} incoherent twin boundaries (ITB) was found in the {111}||{0002} textured film. It has been proved that the high density of twins is related to the existence of the wurtzite {0002} interface terrace. Based on the HRTEM observations and atomic-model analyses, supplemented with theoretical calculations, several nucleation modes of twins with ?3 {112} ITB and ?3 {111} CTB (coherent twin boundary) are proposed. Simultaneously, the migration behavior of CrN CTB is further studied in this thesis via in-situ atomic-resolution TEM. It is found that CTB migration is associated with a boundary structure alternating from an N-terminated to Cr-terminated, involving Cr and N atom respective motion, i.e., asynchronous CTB migration. Local strain analysis and DFT simulations further reveal the dynamic and thermodynamic mechanism of such asynchronous migration. These findings uncover an atomic-scale dynamic process of defect nucleation and CTB migration in a binary system, which provides new insight into the atomic-scale interface deformation mechanism in TMNs.",
keywords = "Multilayer, Schnittstelle, TEM, HRTEM, �bergangsmetallnitride, �bergitter, Zwillinge, Multilayer, Interface, TEM, HRTEM, Transition-metal nitrides, Superlattice, Twins",
author = "Zhuo Chen",
note = "no embargo",
year = "2021",
language = "English",
school = "Montanuniversitaet Leoben (000)",

}

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TY - BOOK

T1 - Study on the interface structure of transition metal nitride thin films by advanced electron microscopy

AU - Chen, Zhuo

N1 - no embargo

PY - 2021

Y1 - 2021

N2 - Multilayer coatings have excellent hardness and toughness, which largely depends on their microscopic interface structure. Therefore, characterizing the interface of materials on the atomic scale is very important for a comprehensive understanding of the mechanical properties of multilayer coatings. This thesis is to study the interface characteristics of transition metal nitrides (TMNs) multilayer hard coatings and their interface-related phenomena by a spherical aberration-corrected transmission electron microscopy. The first part of this thesis studies the interface effect on the metastable phase stability. HRTEM studies reveal that the different growth orientation exhibits a dissimilar capability to stabilize the metastable phase. Contrary to the <111> orientation, in both <110> and <100> orientations, several unusually highly mismatched cubic-CrN/wurtzite-AlN interface structures form as soon as wurtzite-AlN is present. DFT studies suggest that the larger critical thickness of the AlN layers in <100> and <110> orientation is allowed by the lower surface energy and higher cubic/wurtzite interfacial energy. These findings enrich the metastable-phase stabilization mechanism in multilayer and further offer a pathway for the design of high-quality superlattice coating. The second part of this thesis studies the phenomenon of interface intermixing driven by plastic deformation. Using the atomic-resolution electron microscopy and spectroscopy, together with theoretical calculations (MD and DFT simulation), a nanoindentation-induced large-scale alloying (forming a solid solution) at the TiN/AlN superlattice interfaces is first revealed. The alloying substantially reduces the interface density and leads to a sharp drop in the dislocation density, consequently reducing the achievable strength. These findings rationalize the mechanism responsible for the currently not well-understood inverse Hall-Petch effect in superlattice coatings with a relatively small bilayer period. In the final part, the TMN CrN twinning at the heterophase interface and the deformation mechanism of the twin interface have been studied in detail. A high density of rock-salt CrN twins with ?3{112} incoherent twin boundaries (ITB) was found in the {111}||{0002} textured film. It has been proved that the high density of twins is related to the existence of the wurtzite {0002} interface terrace. Based on the HRTEM observations and atomic-model analyses, supplemented with theoretical calculations, several nucleation modes of twins with ?3 {112} ITB and ?3 {111} CTB (coherent twin boundary) are proposed. Simultaneously, the migration behavior of CrN CTB is further studied in this thesis via in-situ atomic-resolution TEM. It is found that CTB migration is associated with a boundary structure alternating from an N-terminated to Cr-terminated, involving Cr and N atom respective motion, i.e., asynchronous CTB migration. Local strain analysis and DFT simulations further reveal the dynamic and thermodynamic mechanism of such asynchronous migration. These findings uncover an atomic-scale dynamic process of defect nucleation and CTB migration in a binary system, which provides new insight into the atomic-scale interface deformation mechanism in TMNs.

AB - Multilayer coatings have excellent hardness and toughness, which largely depends on their microscopic interface structure. Therefore, characterizing the interface of materials on the atomic scale is very important for a comprehensive understanding of the mechanical properties of multilayer coatings. This thesis is to study the interface characteristics of transition metal nitrides (TMNs) multilayer hard coatings and their interface-related phenomena by a spherical aberration-corrected transmission electron microscopy. The first part of this thesis studies the interface effect on the metastable phase stability. HRTEM studies reveal that the different growth orientation exhibits a dissimilar capability to stabilize the metastable phase. Contrary to the <111> orientation, in both <110> and <100> orientations, several unusually highly mismatched cubic-CrN/wurtzite-AlN interface structures form as soon as wurtzite-AlN is present. DFT studies suggest that the larger critical thickness of the AlN layers in <100> and <110> orientation is allowed by the lower surface energy and higher cubic/wurtzite interfacial energy. These findings enrich the metastable-phase stabilization mechanism in multilayer and further offer a pathway for the design of high-quality superlattice coating. The second part of this thesis studies the phenomenon of interface intermixing driven by plastic deformation. Using the atomic-resolution electron microscopy and spectroscopy, together with theoretical calculations (MD and DFT simulation), a nanoindentation-induced large-scale alloying (forming a solid solution) at the TiN/AlN superlattice interfaces is first revealed. The alloying substantially reduces the interface density and leads to a sharp drop in the dislocation density, consequently reducing the achievable strength. These findings rationalize the mechanism responsible for the currently not well-understood inverse Hall-Petch effect in superlattice coatings with a relatively small bilayer period. In the final part, the TMN CrN twinning at the heterophase interface and the deformation mechanism of the twin interface have been studied in detail. A high density of rock-salt CrN twins with ?3{112} incoherent twin boundaries (ITB) was found in the {111}||{0002} textured film. It has been proved that the high density of twins is related to the existence of the wurtzite {0002} interface terrace. Based on the HRTEM observations and atomic-model analyses, supplemented with theoretical calculations, several nucleation modes of twins with ?3 {112} ITB and ?3 {111} CTB (coherent twin boundary) are proposed. Simultaneously, the migration behavior of CrN CTB is further studied in this thesis via in-situ atomic-resolution TEM. It is found that CTB migration is associated with a boundary structure alternating from an N-terminated to Cr-terminated, involving Cr and N atom respective motion, i.e., asynchronous CTB migration. Local strain analysis and DFT simulations further reveal the dynamic and thermodynamic mechanism of such asynchronous migration. These findings uncover an atomic-scale dynamic process of defect nucleation and CTB migration in a binary system, which provides new insight into the atomic-scale interface deformation mechanism in TMNs.

KW - Multilayer

KW - Schnittstelle

KW - TEM

KW - HRTEM

KW - �bergangsmetallnitride

KW - �bergitter

KW - Zwillinge

KW - Multilayer

KW - Interface

KW - TEM

KW - HRTEM

KW - Transition-metal nitrides

KW - Superlattice

KW - Twins

M3 - Doctoral Thesis

ER -