Atomistic modeling: interfacial diffusion and adhesion of polycarbonate and silanes

Polymer ◽  
2004 ◽  
Vol 45 (18) ◽  
pp. 6399-6407 ◽  
Author(s):  
M. Deng ◽  
V.B.C. Tan ◽  
T.E. Tay
Keyword(s):  
Atomistic Modeling ◽  
Interfacial Diffusion

Atomistic Modeling of Interfacial Diffusion in the Lamellar Li0 TiAl

1999 ◽  
Vol 578 ◽  
Author(s):  
M. Nomura ◽  
D. E. Luzzi ◽  
V. Vitek
Keyword(s):  
Atomistic Simulation ◽  
Effective Activation Energy ◽  
Surprising Result ◽  
Atomistic Modeling ◽  
Many Body ◽  
Interfacial Diffusion ◽  
Self Diffusion ◽  
Diffusion Mechanisms ◽  
And Migration ◽  
Lamellar Interfaces

AbstractAtomistic simulation employing many-body central-force potentials was performed to elucidate the diffusion mechanisms in the bulk and at lamellar interfaces assuming a vacancy mechanism. First the self- diffusion of Ti and Al in stoichiometric structures was studied. It was found that the diffusion was faster along lamellar interfaces than in the bulk; the effective activation energy for the diffusion coefficient is about ∼15% lower. The simulations were then extended to investigate diffusion along lamellar boundaries with segregated Ti which is likely in Ti rich alloys. The surprising result is that diffusion remains practically unchanged when compared with the stoichiometric case. The reason is that while the path controlling the diffusion is different, the corresponding effective formation and migration energies are practically the same as in the stoichiometric case.

Phase transformation and preferred orientation in carboxylate derived ZrO2 thin films on silicon substates

1992 ◽  
Vol 7 (11) ◽  
pp. 3065-3071 ◽  
Author(s):  
Peir-Yung Chu ◽  
Isabelle Campion ◽  
Relva C. Buchanan
Keyword(s):  
Thin Films ◽  
Heat Treatment ◽  
Phase Transformation ◽  
Heating Rate ◽  
Tetragonal Phase ◽  
Monoclinic Phase ◽  
Preferred Orientation ◽  
Si Substrate ◽  
Interfacial Diffusion ◽  
Deposited Films

Phase transformation and preferred orientation in ZrO2 thin films, deposited on Si(111) and Si(100) substrates, and prepared by heat treatment from carboxylate solution precursors were investigated. The deposited films were amorphous below 450 °C, transforming gradually to the tetragonal and monoclinic phases on heating. The monoclinic phase developed from the tetragonal phase displacively, and exhibited a strong (111) preferred orientation at temperature as low as 550 °C. The degree of preferred orientation and the tetragonal-to-monoclinic phase transformation were controlled by heating rate, soak temperature, and time. Interfacial diffusion into the film from the Si substrate was negligible at 700 °C and became significant only at 900 °C, but for films thicker than 0.5 μm, overall preferred orientation exceeded 90%.

Halogens molecular modifications with high pressure: the case of iodine

2021 ◽  
Author(s):  
Jingming Shi ◽  
Emiliano Fonda ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Toru Shinmei ◽  
...  
Keyword(s):  
High Pressure ◽  
Absorption Spectroscopy ◽  
Diatomic Molecules ◽  
Giant Planets ◽  
Atomistic Modeling ◽  
X Ray ◽  
X Ray Absorption

Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens,...

A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh-Temperature Ceramics

MRS Bulletin ◽  
2006 ◽  
Vol 31 (5) ◽  
pp. 410-418 ◽  
Author(s):  
Angelo Bongiorno ◽  
Clemens J. Först ◽  
Rajiv K. Kalia ◽  
Ju Li ◽  
Jochen Marschall ◽  
...  
Keyword(s):  
Modeling And Simulation ◽  
Atomistic Simulation ◽  
Extreme Environments ◽  
Protective Layer ◽  
Ceramic Composites ◽  
Atomistic Modeling ◽  
Temperature Oxidation ◽  
Simulation Techniques ◽  
Oxidation Resistant ◽  
Ultrahigh Temperature

AbstractThe broader context of this discussion, based on a workshop where materials technologists and computational scientists engaged in a dialogue, is an awareness that modeling and simulation techniques and computational capabilities may have matured sufficiently to provide heretofore unavailable insights into the complex microstructural evolution of materials in extreme environments.As an example, this article examines the study of ultrahigh-temperature oxidation-resistant ceramics, through the combination of atomistic simulation and selected experiments.We describe a strategy to investigate oxygen transport through a multi-oxide scale—the protective layer of ultrahigh-temperature ceramic composites ZrB2-SiC and HfB2-SiC—by combining first-principles and atomistic modeling and simulation with selected experiments.

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