A molecular dynamics simulation of Ti–TiN multilayer deposition on FeCrNi(001) alloy substrate

Amini, Hassan; Gholizadeh, Parvin; Poursaeidi, Esmaeil; Davoodi, Jamal

doi:10.1016/j.vacuum.2021.110519

Cited by 8 publications

(5 citation statements)

References 49 publications

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“…To measure the interface mixing, layer coverage, which can be calculated as the ratio of the number of substrate or film to the total number of all atoms in system, was introduced. Figure shows the proportion of substrate atoms and deposited atoms for each layer on different substrate surfaces.…”

Section: Resultsmentioning

confidence: 99%

Crystal Structure and Surface Morphology of GaN Thin Films Grown on Different Patterned AlN Substrate Surfaces

Mao,

Gao,

et al. 2024

Crystal Growth & Design

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Gallium nitride (GaN) is frequently used as the primary material for manufacturing high-brightness light-emitting diodes (LEDs). Recently, atomic layer deposition has become increasingly prevalent across microelectronics, optoelectronics, and nanotechnology as a method for thin-film growth. Gaining insights into the process of thin-film growth can significantly enhance the device performance. Herein, molecular dynamics was used to simulate GaN thin film growth on substrates with different patterned surfaces. Results showed that GaN thin films grown on cone- and dome-patterned substrate surfaces have smoother surfaces than those grown on a flat substrate. Moreover, the GaN thin films grown on flat surfaces exhibited an optimal crystalline quality compared to those grown on patterned substrate surfaces. However, the GaN thin films grown on flat surfaces showed strain levels higher than those grown on patterned substrate surfaces, potentially affecting the performance of the optoelectronic devices. This study reveals the impact of different patterned substrate surfaces on GaN thin films and provides guidance on the design of substrate patterns for different GaN thin film application scenarios.

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Section: Resultsmentioning

confidence: 99%

Crystal Structure and Surface Morphology of GaN Thin Films Grown on Different Patterned AlN Substrate Surfaces

Mao,

Gao,

et al. 2024

Crystal Growth & Design

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“…On the other hand, when the residual stress is too large, it will seriously affect the fracture toughness of the film. Since the shear stress is one order of magnitude lower than the normal stress in the case of deposition [19], the average biaxial stress (σ avg xx + σ avg yy )/2 of TiN film is often taken into account and applied to characterize the residual stress of the layer.…”

Section: Calculation and Analysis Methodsmentioning

confidence: 99%

“…This may be caused by the fact that there is a mismatch between the substrate and the coating [23], since the absorption ability of the incident N and Ti atoms is not identical [10]. When the incident energy increases, the compression and tension peak values reduce, benefiting from the increasing diffusing of adatoms and intermixing, as analyzed in the last section [19]. With the deposition proceeding, the stress converts to compressive and then gradually reduces and oscillates with a small positive average stress.…”

Section: Internal Stressmentioning

confidence: 99%

Molecular Dynamics Simulation of the Incident Energy Effect on the Properties of TiN Films

Lin

et al. 2023

Coatings

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In this work, to investigate the physical vapor deposition (PVD)-deposited TiN coating on the TiN(001) substrate, the process was simulated using the molecular dynamics (MD) method with the 2NN-MEAM (nearest-neighbor modified embedded atom method) potential. The results revealed that the growth mode of TiN film is determined by incident energy. When the incident energy is low, the deposited atoms have weak mobility after momentum transfer with the substrate and cannot fill the vacancy in the TiN film, and thus the TiN film eventually grows in an island shape. When increasing the incident energy, the vibration of atoms on the deposited surface is intensified, and some atoms on the film surface jump. Therefore, the non-thermal diffusion occurs, resulting in defect reduction on the TiN film and forming a lamellar growth with a more continuous and complete film. The growing incident energy continuously reduces the surface roughness of the TiN film.

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“…Hassan Amini et al [10] used MD simulation to study the effects of different substrate temperatures and incident energy on the crystallinity of Ti-TiN multilayers and the evolution of atomic microscopic stress in them. Chen [11] studied the surface structure formation mechanism and film properties of amorphous TiO2 films under different incident energies of titanium atoms.…”

Section: Molecular Dynamics Simulation Of Thin Film Growthmentioning

confidence: 99%

Research Status of GaN Film Growth

2023

jmpd

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This paper introduces the important application fields, growth methods and molecular dynamics research methods of GaN. Due to the lack of homogeneous substrate, GaN film growth is limited and the crystal quality is poor. At present, heteroepitaxial GaN has some problems, such as high fault density, large residual stress and uneven thickness. The intermediate AlN buffer layer is used to reduce the lattice mismatch and thermal expansion coefficient mismatch between GaN film and substrate. Meanwhile, the growth mechanism of GaN is not well understood. In addition, molecular dynamics simulation is an effective tool to study GaN growth, which can reveal the growth process of GaN film and the evolution of dislocation from a microscopic perspective. The research of this work can provide reference for the next step of GaN film growth.

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A molecular dynamics simulation of Ti–TiN multilayer deposition on FeCrNi(001) alloy substrate

Cited by 8 publications

References 49 publications

Crystal Structure and Surface Morphology of GaN Thin Films Grown on Different Patterned AlN Substrate Surfaces

Crystal Structure and Surface Morphology of GaN Thin Films Grown on Different Patterned AlN Substrate Surfaces

Molecular Dynamics Simulation of the Incident Energy Effect on the Properties of TiN Films

Research Status of GaN Film Growth

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