Structure and atomic transport of liquid titanium from a pair potential model

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
A. B. Patel ◽  
H. Sheng
Keyword(s):  
Potential Model ◽  
Pair Potential ◽  
Atomic Transport ◽  
Liquid Titanium

Multiscale Analysis of Silicon LPCVD Reactor

2005 ◽  
Author(s):  
Yukinori Sakiyama ◽  
Shu Takagi ◽  
Yoichiro Matsumoto
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Multiscale Analysis ◽  
Potential Model ◽  
Research Work ◽  
Pair Potential ◽  
Dynamics Simulation ◽  
Molecular Orbital Calculations ◽  
Ongoing Research ◽  
Trajectory Calculations

We demonstrate the multiscale analysis of the transport phenomena in a low pressure reactor. In this method, the macroscopic phenomena such as the temperature and the density distribution are related to the microscopic electronic structure of atom/molecule. By connecting the different scales with physical models, the macroscopic properties are obtained starting from the first principle calculation without any empirical parameters. Here, we take the silicon epitaxial growth from a gas mixture of silane and hydrogen as an example. As the first step of this method, we calculated the intermolecular potential energy of SiH4/H2 using the ab initio molecular orbital calculations. Then, an analytical pair potential model was constructed to reproduce the potential energy surface obtained from the ab initio calculation. We have confirmed the validation of the potential model by comparing the experimental data of the transport properties with the molecular dynamics simulation using the potential model. Subsequently, the binary molecular collision models were constructed by the classical trajectory calculation using the potential model as the second step of the multiscale analysis. The trajectory calculations were conducted for the various combinations of the initial translational and the rotational energy. Through the statistical analysis of the trajectory calculations, the elastic/inelastic collision cross section and the scattering angle model were constructed. Finally, the direct simulation Monte Carlo simulation of flow field in a low parssure reactor was executed. The thin film thickness distribution was also investigated and discussed. This method was extended to analyze the surface reaction, which is an ongoing research work and only the current progress is reported here.

scholarly journals Simulations of Defect-Interface Interactions in GaN

2000 ◽  
Vol 5 (S1) ◽  
pp. 287-293
Author(s):  
J. A. Chisholm ◽  
P. D. Bristowe
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Point Defects ◽  
Potential Model ◽  
Pair Potential ◽  
Planar Defects ◽  
Native Defects ◽  
Native Point Defects ◽  
Bulk Gan ◽  
Image Position

We report on the interaction of native point defects with commonly observed planar defects in GaN. Using a pair potential model we find a positive binding energy for all native defects to the three boundary structures investigated indicating a preference for native defects to form in these interfaces. The binding energy is highest for the Ga interstitial and lowest for vacancies. Interstitials, which are not thought to occur in significant concentrations in bulk GaN, should form in the (11 0) IDB and the (10 0) SMB and consequently alter the electronic structure of these boundaries.

Pair potential model evaluation of σ-α lattice stability

Calphad ◽  
1978 ◽  
Vol 2 (3) ◽  
pp. 279 ◽  
Author(s):  
Joey Shao ◽  
E.S. Machlin
Keyword(s):  
Model Evaluation ◽  
Potential Model ◽  
Pair Potential ◽  
Lattice Stability

Beyond the Pair-Potential Model of Fluids at the Liquid-Vapor Critical Point

1987 ◽  
Vol 58 (1) ◽  
pp. 41-44 ◽  
Author(s):  
Raymond E. Goldstein ◽  
Alberto Parola ◽  
N. W. Ashcroft ◽  
M. W. Pestak ◽  
M. H. W. Chan ◽  
...  
Keyword(s):  
Critical Point ◽  
Potential Model ◽  
Pair Potential ◽  
Liquid Vapor

Lattice dynamics of a pair‐potential model of α‐quartz

1991 ◽  
Vol 95 (11) ◽  
pp. 8357-8361 ◽  
Author(s):  
E. R. Cowley ◽  
J. Gross
Keyword(s):  
Lattice Dynamics ◽  
Potential Model ◽  
Pair Potential
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