Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

Yokosuka, Toshiyuki; Kurokawa, Hitoshi; Takami, Seiichi; Kubo, Momoji; Miyamoto, Akira; Imamura, Akira

doi:10.1143/jjap.41.2410

Cited by 41 publications

(29 citation statements)

References 12 publications

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“…Further details regarding the first-principles parameterization can be found elsewhere. 21) The cutoff value in the exchange repulsion force is determined as the distance of half of the shortest cell size length. After the electronic structure for each obtained crystal structure of a-SiO 2 is calculated, conductivity was simulated using the method described below.…”

Section: Computational Detailmentioning

confidence: 99%

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

Zhu

Chutia

Tsuboi

et al. 2007

jjap

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A novel methodology is addressed and employed to simulate dielectric breakdown process of the amorphous SiO 2 (a-SiO 2 ) under high electric fields, as well as the role of hydrogen and oxygen vacancy in the breakdown process. This methodology is based on classical molecular dynamics in conjunction with our original tight-binding quantum chemical molecular dynamics method. It is shown from the electronic structure that gap of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for a-SiO 2 under no electric field at 300 K is calculated to be 7.5 eV and the orbital contributions to the valence band and conduction band are in line with experimental data. We have evaluated the electric field dependence of breakdown for a-SiO 2 at 300 K and found that the insulator property shifts to conductor when electric field reached to a very high value of 5 Â 10 10 V/m. The result of this process can be ascribed to the decreasing of band gap induced by the destruction of geometry of a-SiO 2 under very high electric field. Our results reveal that the conductivity of a-SiO 2 increases with the increase of hydrogen or oxygen vacancy concentration in the oxide structure under the electric field. This supports the fact that defects play an important role in triggering breakdown process. Finally, a complex model has been build and used to simulate the influence of interface structure of Si and SiO 2 under high electric field.

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Section: Computational Detailmentioning

confidence: 99%

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

Zhu

Chutia

Tsuboi

et al. 2007

jjap

Self Cite

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“…However, replacing the LiCo0 2 with the LiMn 2 O 4 has not yet been successful, because LiMn 2 O 4 shows a serious capacity degradation during cycling. However, replacing the LiCo0 2 with the LiMn 2 O 4 has not yet been successful, because LiMn 2 O 4 shows a serious capacity degradation during cycling.…”

Section: 22 Cathode Materials For Lithium Secondary Battery 11311mentioning

confidence: 99%

Computational Chemistry for Industrial Innovation

Selvam¹,

Tsuboi²,

Koyama³

et al. 2006

Reviews in Chemical Engineering

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Computational chemistry has been successfully applied to the investigations of various physico-chemical properties of materials in order to have a clear understanding at the electronic, atomic, and molecular levels. However, it has ineffectively contributed to the practical design of new materials and the pragmatic demand from the different industries, viz., electronics, automobile, battery and fuel cells, etc., is still unanswered mainly due to the limitations of suitable computational methodology and theory. On the other hand, the current progress of the computer hardware together with the development of novel software, it is now possible to have investigations of realistic complex systems. Thus, by integrating our newly developed computational methodologies with advancement of computational techniques, we realized holistic simulations of industrially important materials and processes. We have applied" our integrated computational chemistry programs to very many practically important areas of materials research. This approach will eventually lead to the industrial innovations by inspiring and promoting the design and development of new materials. In this review, we address some of the recent improvements and their applications of computational chemistry methodologies for the design and development of a variety of materials including catalysts, polymers, composite materials, and electrode materials for fuel cells as well as electrical, magnetic, optical and dielectric materials. Z;Z;e CiC: Öl + a s -ft;1 J · <"· +b,)exp(-where , · is interatomic distance, f a a constant for unit adaptations for these terms. The first, the second and the third terms represent Coulomb, shortrange repulsions and van der Waals interaction terms, respectively. In general, the fourth term (the Morse function) is only employed for the covalent interactions between atoms. In NEW-RYUDO, the Verlet method is adopted for solving Newton equation of motion. During the simulation, the temperature and pressure are controlled by scaling velocities of atoms and cell volume. By using customizable functions implemented in NEW-RYUDO, we can simulate realistic complex systems under extreme conditions such as shear, electric field, irradiation, and so on. Grand Canonical Monte Carlo Program -MONTAThe MONTA program /17-19/ is based on GCMC method implemented with various customizable functions together with basic functions available in usual GCMC programs. In MONTA, one of the four trials, i.e., insertion of 380 Brought to you by | University of Arizona Authenticated Download Date | 5/29/15 2:23 AM Brought to you by | University of Arizona Authenticated Download Date | 5/29/15 2:23 AM /1,2,34/ The GaN-based semiconductors are one of the most attractive materials for optoelectronic devices because of their applications to the blue/green, violet light-emitting and laser diodes /35-39A The development of highbrightness blue/green LEDs and the demonstration of room-temperature violet laser light emission in InGaN/GaN/AlGaN-based heterostructures under pul...

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“…Parameterization for "Colors" was carried out on the basis of DFT calculations of valence state ionization potential, Slater exponents for the atomic orbitals, and the best fitting of the diatomic potential energy curves in the system. Further details about the code and its parameterization have been given in earlier papers [26,[36][37][38]. Bond population between two atoms X and Y is given by the relation M XY = on X r on Y s N rs , where N rs is the atomic orbital bond population.…”

Section: Computational Detailsmentioning

confidence: 99%

H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation–deprotonation

Elanany

Vercauteren

Koyama

et al. 2006

Journal of Molecular Catalysis A: Chemical

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Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

Cited by 41 publications

References 12 publications

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

Computational Chemistry for Industrial Innovation

H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation–deprotonation

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