Analysis of Adhesion Strength of Interfaces Between Thin Films Using Molecular Dynamics Technique

1999 ◽  
Vol 594 ◽  
Author(s):  
T. Iwasaki ◽  
H. Miura
Keyword(s):  
Molecular Dynamics ◽  
Fracture Energy ◽  
Adhesion Strength ◽  
Scratch Testing ◽  
Adhesive Fracture ◽  
Total Potential ◽  
Metal Metal ◽  
Dielectric Interfaces ◽  
The Difference ◽  
Type Potential

AbstractWe have developed a molecular-dynamics technique for determining the adhesion strength of the interfaces between different materials. In this technique the extended Tersoff-type potential is applied to calculate the adhesive fracture energy defined as the difference between the total potential energy of the material-connected state and that of the material-separated state. The adhesion strength of metal/dielectric interfaces as well as metal/metal interfaces is discussed based on this fracture energy. We used this technique to determine the adhesion strength of the interfaces between ULSI-interconnect materials (Al and Cu) and diffusionbarrier materials (TiN and W). The calculated adhesive fracture energy shows that the adhesion strength increases in the order: Cu/TiN, Cu/W, Al/W, and Al/TiN. Because this result was confirmed by scratch testing on the film-laminated structure, this technique is considered to be effective for determining the adhesion strength.

Molecular dynamics analysis of adhesion strength of interfaces between thin films

2001 ◽  
Vol 16 (6) ◽  
pp. 1789-1794 ◽  
Author(s):  
T. Iwasaki ◽  
H. Miura
Keyword(s):  
Molecular Dynamics ◽  
Fracture Energy ◽  
Adhesion Strength ◽  
Dielectric Material ◽  
Barrier Materials ◽  
Adhesive Fracture ◽  
Total Potential ◽  
Metal Metal ◽  
Dielectric Interfaces ◽  
The Difference

We have developed a molecular-dynamics technique for determining the adhesion strength of the interfaces between different materials. This technique evaluates the adhesion strength by calculating the adhesive fracture energy defined as the difference between the total potential energy of the material-connected state and that of the material-separated state. The extended Tersoff-type potential is applied to calculate the adhesive fracture energy of metal/dielectric interfaces as well as metal/metal interfaces. We used the technique to determine the adhesion strength of the interfaces between ULSI-interconnect materials (Al and Cu) and diffusion-barrier materials (TiN and W). It was also applied to determine the adhesion strength of interfaces between the interconnect materials and a dielectric material (SiO2). Because the adhesion strength determined by this technique agrees well with that measured by scratch testing, this technique is considered to be effective for determining the adhesion strength.

Adhesion strength measurement of polymer dielectric interfaces using laser spallation technique

2008 ◽  
Vol 516 (21) ◽  
pp. 7627-7635 ◽  
Author(s):  
Soma Sekhar V. Kandula ◽  
Cheryl D. Hartfield ◽  
Philippe H. Geubelle ◽  
Nancy R. Sottos
Keyword(s):  
Adhesion Strength ◽  
Strength Measurement ◽  
Laser Spallation ◽  
Polymer Dielectric ◽  
Dielectric Interfaces

Graphene-Based Resonant Sensors for Detection of Ultra-Fine Nanoparticles: Molecular Dynamics and Nonlocal Elasticity Investigations

NANO ◽  
2015 ◽  
Vol 10 (02) ◽  
pp. 1550024 ◽  
Author(s):  
S. Kamal Jalali ◽  
M. Hassan Naei ◽  
Nicola Maria Pugno
Keyword(s):  
Molecular Dynamics ◽  
Nonlocal Elasticity ◽  
Md Simulations ◽  
Small Scale ◽  
Frequency Shifts ◽  
Resonant Sensors ◽  
Embedded Atom ◽  
Metal Metal ◽  
Spring System ◽  
Mass Spring

Application of single layered graphene sheets (SLGSs) as resonant sensors in detection of ultra-fine nanoparticles (NPs) is investigated via molecular dynamics (MD) and nonlocal elasticity approaches. To take into consideration the effect of geometric nonlinearity, nonlocality and atomic interactions between SLGSs and NPs, a nonlinear nonlocal plate model carrying an attached mass-spring system is introduced and a combination of pseudo-spectral (PS) and integral quadrature (IQ) methods is proposed to numerically determine the frequency shifts caused by the attached metal NPs. In MD simulations, interactions between carbon–carbon, metal–metal and metal–carbon atoms are described by adaptive intermolecular reactive empirical bond order (AIREBO) potential, embedded atom method (EAM), and Lennard–Jones (L–J) potential, respectively. Nonlocal small-scale parameter is calibrated by matching frequency shifts obtained by nonlocal and MD simulation approaches with same vibration amplitude. The influence of nonlinearity, nonlocality and distribution of attached NPs on frequency shifts and sensitivity of the SLGS sensors are discussed in detail.

Investigation of the adhesion strength and deformation behaviour of in situ fabricated NbC coatings by scratch testing

2016 ◽  
Vol 299 ◽  
pp. 135-142 ◽  
Author(s):  
Xiaolong Cai ◽  
Yunhua Xu ◽  
Nana Zhao ◽  
Lisheng Zhong ◽  
Ziyuan Zhao ◽  
...  
Keyword(s):  
Adhesion Strength ◽  
Deformation Behaviour ◽  
Scratch Testing ◽  
Strength And Deformation

Open quantum system parameters for light harvesting complexes from molecular dynamics

2015 ◽  
Vol 17 (38) ◽  
pp. 25629-25641 ◽  
Author(s):  
Xiaoqing Wang ◽  
Gerhard Ritschel ◽  
Sebastian Wüster ◽  
Alexander Eisfeld
Keyword(s):  
Molecular Dynamics ◽  
Quantum System ◽  
Open Quantum System ◽  
Light Harvesting ◽  
Parameter Extraction ◽  
Extraction Methods ◽  
Light Harvesting Complexes ◽  
System Parameters ◽  
Open Quantum ◽  
The Difference

We elucidate the difference between various parameter extraction methods and demonstrate sensitivity to molecular dynamics equilibration.

scholarly journals Quantum Chemistry Estimation of Adhesion Strength of Hydroxyapatite with Titanium Substrate

2021 ◽  
Vol 03 (04) ◽  
pp. 1-1
Author(s):  
Alla V. Balueva ◽  
◽  
Ilia N. Dashevskiy ◽  
Patricia Todebush ◽  
◽  
...  
Keyword(s):  
Adhesion Strength ◽  
Density Functional ◽  
Reaction Path ◽  
Titanium Substrate ◽  
Reaction Products ◽  
Functional Theory ◽  
Standard Material ◽  
The Difference ◽  
Ground Energy ◽  
Biocompatible Coatings

One of the ways to improve the fusion of an implant with bone tissue is through the use of biocompatible coatings, in particular, hydroxyapatite (HAp). It is important to assess the strength of the HAp adhesion to the implant. The measure of the strength of the bond of the coating with the substrate is the energy of this bond. Using density functional theory and molecular dynamics, the reaction path, reaction products, oscillation frequency, activation energy and bond energy between different combinations of component anions HAp and Ti (II) – the standard material of implants – are calculated. Using the computational chemistry software suite Gaussian 09 (Revision C.01 was used), the stable configurations of the reactants and products are found, and the binding energy of hydroxyapatite and titanium is then calculated based on the difference in ground energy of reactants and ground energy of products. Thus, the method of adhesion strength estimation between HAp coatings and Ti is proposed based on numerical calculations using MD software, and suggestions are provided on which conditions would be the best for optimal binding strength.

scholarly journals Icephobicity of Functionalized Graphene Surfaces

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Xiang-Xiong Zhang ◽  
Min Chen
Keyword(s):  
Molecular Dynamics ◽  
Freezing Temperature ◽  
Ice Nucleation ◽  
Chloride Ions ◽  
Water Molecules ◽  
Sodium Ions ◽  
Functionalized Graphene ◽  
Functionalized Surfaces ◽  
The Difference ◽  
Dynamics Simulations

Manipulating the ice nucleation ability of liquid water by solid surface is of fundamental importance, especially in the design of icephobic surfaces. In this paper, the icephobicity of graphene surfaces functionalized by sodium ions, chloride ions, or methane molecules is investigated using molecular dynamics simulations. The icephobicity of the surface is evaluated by the freezing temperature. The freezing temperature on surface functionalized by methane molecules decreases at first and then increases as a function of the number groups, while the freezing temperature increases monotonically as a function of the number groups upon surfaces functionalized by sodium ions or chloride ions. The difference can be partially explained by the potential morphologies near the surfaces. Additionally, the validity of indicating the ice nucleation ability of water molecules using the number of six rings in the system is examined. Current study shows that the ice nucleation upon functionalized surfaces is inhibited when compared with smooth graphene substrate, which proves the feasibility of changing the icephobicity of the surfaces by functionalizing with certain ions or molecules.

Non-Equilibrium Molecular Dynamics Study of the Influence of Branching on the Soret Coefficient of Binary Mixtures of Heptane Isomers

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Xiaoyu Chen ◽  
Ruquan Liang ◽  
Lichun Wu ◽  
Gan Cui
Keyword(s):  
Molecular Dynamics ◽  
Thermal Diffusion ◽  
Soret Coefficient ◽  
Isomer Mixture ◽  
Acentric Factor ◽  
Diffusion Behavior ◽  
The Difference ◽  
Non Equilibrium Molecular Dynamics ◽  
Molecular Branching ◽  
Non Equilibrium

Abstract Equimolar mixtures composed of isomers were firstly used to investigate the molecular branching effect on thermal diffusion behavior, which was not disturbed by factors of molecular mass and composition in this work. Eight heptane isomers, including n-heptane, 2-methylhexane, 3-methylhexane, 2,2-dimethylpentane, 2,3-dimethylpentane, 2,4-dimethylpentane, 3,3-dimethylpentane and 3-ethylpentane, were chosen as the researched mixtures. A non-equilibrium molecular dynamics (NEMD) simulation with enhanced heat exchange (eHEX) algorithm was applied to calculate the Soret coefficient at T = 303.15 T=303.15  K and P = 1.0 atm P=1.0\hspace{0.1667em}\text{atm} . An empirical correlation based on an acentric factor was proposed and its calculation coincides with the simulated results, which showed the validity of the NEMD simulation. It is demonstrated that the isomer with higher acentric factor has a stronger thermophilic property and tends to migrate to the hot region in the heptane isomer mixture, and the extent of thermal diffusion is proportional to the difference between the acentric factors of the isomers.

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