Numerical Study on the Dependency of Microstructure Morphologies of Pulsed Laser Deposited TiN Thin Films and the Strain Heterogeneities during Mechanical Testing
Abstract
:1. Introduction
2. Numerical Modelling of the PLD Process
Formulation of the kMC PLD Deposition Model
- (1)
- Creation of a list of all possible events in the system and calculation of a likelihood of their occurrence .
- (2)
- Calculation of the sum of probabilities of all events .
- (3)
- Random selection of a number in a range 〈).
- (4)
- Each event is placed on a stack. Graphically (Figure 3), the height of a particular event represents its probability of occurrence. An overall height stack is thus equal to a cumulated probability of all considered events—. A randomly chosen number unambiguously indicates the event, which will be applied to the system. Selection of the event is shown in Figure 3.
- (5)
- Transposition of the system to a new state by applying the selected event.
- (6)
- Updating the time counter by .
- Adding events, which become possible;
- Removing obsolete events;
- Updating probabilities of all events, which could be affected by a previous change in the system.
3. Kinetic Monte Carlo Simulations of the PLD Process
4. Experimental Investigation
5. Numerical Nanoindentation Test Based on the Explicit Representation of Thin Films Morphologies
6. Discussion
7. Conclusions
- The kinetic Monte Carlo method is an adequate and feasible technique for numerical simulation of the PLD process and provides a reliable digital representation of microstructure morphology;
- The presented kMC PLD model can be adjusted to design the deposition processes of different nanolayered structures;
- The digital material representation model of the deposited thin films allows predicting of inhomogeneities in stress/strain fields under deformation conditions;
- Predicted local heterogeneities, especially in the interface area and along columns boundaries, can be further used to study fracture initiation and propagation.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Parameter | Value |
---|---|
Domain edge length | 90 nm |
Elementary cell size | 1 nm |
Substrate melting temperature | 1414 °C |
Substrate temperature | 200 °C |
Binding energy | 0.8 eV |
Deposition rate | 0.05 nm/s |
Vibration frequency | 1 × 1013 Hz |
Dimension Number | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Size (nm) | 15.1 | 25.9 | 89.1 | 24.8 | 33.1 | 94.4 | 23.6 | 30.5 | 87.6 | 30.8 | 53 | 93.6 |
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Perzynski, K.; Cios, G.; Szwachta, G.; Bała, P.; Madej, L. Numerical Study on the Dependency of Microstructure Morphologies of Pulsed Laser Deposited TiN Thin Films and the Strain Heterogeneities during Mechanical Testing. Materials 2021, 14, 1705. https://doi.org/10.3390/ma14071705
Perzynski K, Cios G, Szwachta G, Bała P, Madej L. Numerical Study on the Dependency of Microstructure Morphologies of Pulsed Laser Deposited TiN Thin Films and the Strain Heterogeneities during Mechanical Testing. Materials. 2021; 14(7):1705. https://doi.org/10.3390/ma14071705
Chicago/Turabian StylePerzynski, Konrad, Grzegorz Cios, Grzegorz Szwachta, Piotr Bała, and Lukasz Madej. 2021. "Numerical Study on the Dependency of Microstructure Morphologies of Pulsed Laser Deposited TiN Thin Films and the Strain Heterogeneities during Mechanical Testing" Materials 14, no. 7: 1705. https://doi.org/10.3390/ma14071705