Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO 2 surface by CeO 2 particle

Arivazhagan Rajendran, Yasufumi Takahashi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference article

62 Citations (Scopus)

Abstract

Our tight-binding quantum chemical molecular dynamics method was applied to the investigations on the mechano-chemical reaction dynamics during the chemical-mechanical polishing (CMP) process of SiO 2 surface by CeO 2 particle. The mechanical forces introduced by the CeO 2 particle were found to accelerate the chemical reactions at the CeO 2 -SiO 2 interface. The time profile of the bond population and atomic charges reveals the mechanism of the mechano-chemical reaction dynamics during the CMP process. The electronic states change from Ce 4+ to Ce 3+ was observed during the CMP process and this reduction reaction is related to the specific characteristics of the Ce element, which has two oxidation states, Ce 3+ and Ce 4+ . Finally, we concluded that our tight-binding quantum chemical molecular dynamics method is an effective tool to clarify the mechano-chemical reaction dynamics during the CMP process, because these investigations cannot be realized by the conventional first-principles calculation and classical molecular dynamics method.

Original languageEnglish
Pages (from-to)34-38
Number of pages5
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - May 15 2005
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: Jun 21 2004Jun 25 2004

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Chemical mechanical polishing
Molecular dynamics
Chemical reactions
Computer simulation
Electronic states
Oxidation

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

Cite this

Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO 2 surface by CeO 2 particle . / Rajendran, Arivazhagan; Takahashi, Yasufumi; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira.

In: Applied Surface Science, Vol. 244, No. 1-4, 15.05.2005, p. 34-38.

Research output: Contribution to journalConference article

Rajendran, Arivazhagan ; Takahashi, Yasufumi ; Koyama, Michihisa ; Kubo, Momoji ; Miyamoto, Akira. / Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO 2 surface by CeO 2 particle In: Applied Surface Science. 2005 ; Vol. 244, No. 1-4. pp. 34-38.
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AU - Miyamoto, Akira

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