scholarly journals Molecular Dynamics Study of Solid Thin-Film Thermal Conductivity

2000 ◽  
Vol 122 (3) ◽  
pp. 536-543 ◽  
Author(s):  
J. R. Lukes ◽  
D. Y. Li ◽  
X.-G. Liang ◽  
C.-L. Tien
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Film Plane ◽  
Computational Technique ◽  
Lennard Jones ◽  
Theoretical Predictions ◽  
Solid Thin Films ◽  
Phase Data

This study uses the molecular dynamics computational technique to investigate the thermal conductivity of solid thin films in the direction perpendicular to the film plane. In order to establish a benchmark reference, the computations are based on the widely used Lennard-Jones argon model due to its agreement with experimental liquid-phase data, its physically meaningful parameters, and its simple two-body form. Thermal conductivity increases with film thickness, as expected from thin-film experimental data and theoretical predictions. The calculated values are roughly 30 percent higher than anticipated. Varying the boundary conditions, heat flux, and lateral dimensions of the films causes no observable change in the thermal conductivity values. The present study also delineates the conditions necessary for meaningful thermal conductivity calculations and offers recommendations for efficient simulations. This work shows that molecular dynamics, applied under the correct conditions, is a viable tool for calculating the thermal conductivity of solid thin films. More generally, it demonstrates the potential of molecular dynamics for ascertaining microscale thermophysical properties in complex structures. [S0022-1481(00)02303-3]

Molecular Dynamics Simulation on the Out-of Plane Thermal Conductivity of Single-Crystal Carbon Thin Films

2009 ◽  
Vol 60-61 ◽  
pp. 430-434 ◽  
Author(s):  
Xing Li Zhang ◽  
Zhao Wei Sun ◽  
Guo Qiang Wu
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Film Thickness ◽  
Single Crystal ◽  
Diamond Crystal ◽  
Dynamics Simulation ◽  
Crystal Direction

In this article, we select corresponding Tersoff potential energy to build potential energy model and investigate the thermal conductivities of single-crystal carbon thin-film. The equilibrium molecular dynamics (EMD) method is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal direction (001), and the non-equilibrium molecular dynamics (NEMD) is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal direction (111). The results of calculations demonstrate that the nanometer thin film thermal conductivity of diamond crystal is remarkably lower than the corresponding bulk experimental data and increase with increasing the film thickness, and the nanometer thin film thermal conductivity of diamond crystal relates to film thickness linearly in the simulative range. The nanometer thin film thermal conductivity also demonstrates certain regularity with the change of temperature. This work shows that molecular dynamics, applied under the correct conditions, is a viable tool for calculating the thermal conductivity of nanometer thin films.

Surface Reconstruction and Strain Relief in Si1−x-Gex Films on Si(100)

1992 ◽  
Vol 280 ◽  
Author(s):  
Qiuming Yu ◽  
Paulette Clancy
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Surface Reconstruction ◽  
Experimental Studies ◽  
Equilibrium Structure ◽  
Strain Relief ◽  
Theoretical Predictions ◽  
Weber Potential

ABSTRACTThe equilibrium structure of a variety of Si1−xGex/Si heterostructures have been simulated by Molecular Dynamics, modeled by the Stillinger-Weber potential, to investigate the effect of strain on the surfaces of SiGe thin Alms. It was found that the strain in SiGe/Si(100) thin films was relaxed by the segregation of Ge to the surface. Rebonding of sub-surface atoms into dimers in the presence of a vacancy or cluster of vacancies above them was observed in the ensuing surface reconstruction. For SiGe/Si, the amount of “re-bonded missing dimers” in the top two layers increased with increasing Ge composition. But for Ge/Si(100), a V-shaped twinning defect was observed in the Ge thin film. To further investigate the effect of strain on surface reconstruction, bulk Si and Ge structures were also studied. For bulk Si, several rebonded missing dimers were found at the surface, while for bulk Ge(100), the surface showed a typical 2×1 reconstruction. All these findings corroborate recent experimental studies and theoretical predictions.

Determination of Thermal Conductivity of Amorphous Silicon Thin Films via Non-Contacting Optical Probing

2006 ◽  
Vol 326-328 ◽  
pp. 689-692
Author(s):  
Seung Jae Moon
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Amorphous Silicon ◽  
Optical Transmission ◽  
Film Deposition ◽  
Transmission Measurement ◽  
Conductive Heat ◽  
Optical Transmission Measurement

The thermal conductivity of amorphous silicon (a-Si) thin films is determined by using the non-intrusive, in-situ optical transmission measurement. The thermal conductivity of a-Si is a key parameter in understanding the mechanism of the recrystallization of polysilicon (p-Si) during the laser annealing process to fabricate the thin film transistors with uniform characteristics which are used as switches in the active matrix liquid crystal displays. Since it is well known that the physical properties are dependent on the process parameters of the thin film deposition process, the thermal conductivity should be measured. The temperature dependence of the film complex refractive index is determined by spectroscopic ellipsometry. A nanosecond KrF excimer laser at the wavelength of 248 nm is used to raise the temperature of the thin films without melting of the thin film. In-situ transmission signal is obtained during the heating process. The acquired transmission signal is fitted with predictions obtained by coupling conductive heat transfer with multi-layer thin film optics in the optical transmission measurement.

The Study on Young's Modulus of Multilayered Cu/Ni Multilayered Nano Thin Films by Molecular Dynamics Simulation

2014 ◽  
Vol 513-517 ◽  
pp. 113-116
Author(s):  
Jen Ching Huang ◽  
Fu Jen Cheng ◽  
Chun Song Yang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Potential Function ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Simulation Results

The Youngs modulus of multilayered nanothin films is an important property. This paper focused to investigate the Youngs Modulus of Multilayered Ni/Cu Multilayered nanoThin Films under different condition by Molecular Dynamics Simulation. The NVT ensemble and COMPASS potential function were employed in the simulation. The multilayered nanothin film contained the Ni and Cu thin films in sequence. From simulation results, it is found that the Youngs modulus of Cu/Ni multilayered nanothin film is different at different lattice orientations, temperatures and strain rate. After experiments, it can be found that the Youngs modulus of multilayered nanothin film in the plane (100) is highest. As thickness of the thin film and system temperature rises, Youngs modulus of multilayered nanothin film is reduced instead. And, the strain rate increases, the Youngs modulus of Cu/Ni multilayered nanothin film will also increase.

Improvement of Thermal Conductivity of Electroplated Copper Thin-Film Interconnections by Controlling Their Micro Texture

2014 ◽  
Author(s):  
Pornvitoo Rittinon ◽  
Ken Suzuki ◽  
Hideo Miura
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Grain Boundaries ◽  
Diffraction Method ◽  
Electron Back Scatter Diffraction ◽  
High Resistivity ◽  
Copper Thin Film ◽  
Electroplated Copper ◽  
The Relationship

Copper thin films are indispensable for the interconnections in the advanced electronic products, such as TSV (Trough Silicon Via), fine bumps, and thin-film interconnections in various devices and interposers. However, it has been reported that both electrical and mechanical properties of the films vary drastically comparing with those of conventional bulk copper. The main reason for the variation can be attributed to the fluctuation of the crystallinity of grain boundaries in the films. Porous or sparse grain boundaries show very high resistivity and brittle fracture characteristic in the films. Thus, the thermal conductivity of the electroplated copper thin films should be varied drastically depending on their micro texture based on the Wiedemann-Franz’s law. Since the copper interconnections are used not only for the electrical conduction but also for the thermal conduction, it is very important to quantitatively evaluate the crystallinity of the polycrystalline thin-film materials and clarify the relationship between the crystallinity and thermal properties of the films. The crystallinity of the interconnections were quantitatively evaluated using an electron back-scatter diffraction method. It was found that the porous grain boundaries which contain a significant amount of vacancies increase the local electrical resistance in the interconnections, and thus, cause the local high Joule heating. Such porous grain boundaries can be eliminated by control the crystallinity of the seed layer material on which the electroplated copper thin film is electroplated.

A Technique for the Preparation of Thin-Film Cross-Sections for Transmission Electron Microscopy

1990 ◽  
Vol 199 ◽  
Author(s):  
M. Libera ◽  
T. A. Nguyen ◽  
C. Hwang
Keyword(s):  
Thin Film ◽  
Electron Microscopy ◽  
Thin Films ◽  
Data Storage ◽  
Cross Sections ◽  
Film Plane ◽  
Microstructural Study ◽  
Transmission Electron ◽  
Sophisticated Equipment ◽  
Tem Grid

ABSTRACTA number of techniques for producing TEM cross-sections of thin films have been described in recent years as the need for improved and more-thorough microstructural study of thin-film materials has grown. We have developed a method for producing such cross-sections which involves little sophisticated equipment other than an ion mill for thinning. Following the method of Bravman and Sinclair (J. Elec. Micrs. Tech 1,53–61 (1984)), the film of interest is either deposited on or epoxied to a silicon wafer and a composite of six silicon beams (=3mm × 25mm × 0.5mm) is fabricated. Slices are cut from this composite perpendicular to the film plane, and each slice is mechanically thinned by a series of simple grinding and polishing steps to ∼ 50–100μm. Dimpling is not necessary. The specimen is mounted onto a slotted TEM grid which provides a vehicle for safe handling, and the specimen is ion milled to perforation. We have found the technique to be relatively fast, reliable, and simple. Its success hinges on minimizing the amount of direct handling required when the specimen is thin and fragile. We present a detailed recipe describing its various steps and show typical results from studies of thin films for data-storage applications.

Deposition energy dependence in cluster-assembled thin film densities

2005 ◽  
Vol 908 ◽  
Author(s):  
Kristoffer Meinander ◽  
Tina Clauss ◽  
Kai Nordlund
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Energy Dependence ◽  
Computer Simulations ◽  
Cluster Atom ◽  
Cu Nanoclusters ◽  
Deposition Energy

AbstractMechanical properties of thin films grown by nanocluster deposition are highly dependent on the energy at which the clusters are deposited. Using molecular dynamics computer simulations we have quantitatively studied variations in the properties of copper thin films grown by deposition of Cu nanoclusters, at energies ranging from 5 meV to 10 eV per cluster atom, on a Cu (100) substrate.

Temperature Dependence of Thermal Conductivity of Amorphous and Crystal Thin Film by Molecular Dynamics Simulation

2007 ◽  
Author(s):  
Zhengxing Huang ◽  
Zhenan Tang ◽  
Suyuan Bai ◽  
Jun Yu
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Integrated Circuits ◽  
Temperature Dependence ◽  
Amorphous Materials ◽  
Dynamics Simulation ◽  
Amorphous Sio2 ◽  
Film Boundary ◽  
Different Temperatures

For crystal materials, thermal conductivity (TC) is proportional to T3 at low temperatures and to T−1 at high temperatures. TCs of most amorphous materials decrease with the decreasing temperatures. If a material is thin film, boundary will influence the TC and then influence the temperature dependence. In this paper, we calculate the TC of crystal and amorphous SiO2 thin films, which is a commonly used material in micro devices and Integrated Circuits, by NEMD simulations. The calculation temperatures are from 100K to 700K and the thicknesses are from 2nm to 8nm. TCs of crystal thin films reach their peak values at different temperatures for different thicknesses. The smaller thickness the larger peak values obtained. But for amorphous thin films, the results show that the temperature dependence of thin films is the same as bulk materials and not relative to their thicknesses. The obtained temperature dependence of the thin films is consistent with some previous measurements and the theory predictions.

Sign in / Sign up

Export Citation Format

Share Document