کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9567280 | 1503713 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO2 surface by CeO2 particle
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO2 surface by CeO2 particle Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO2 surface by CeO2 particle](/preview/png/9567280.png)
چکیده انگلیسی
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 SiO2 surface by CeO2 particle. The mechanical forces introduced by the CeO2 particle were found to accelerate the chemical reactions at the CeO2-SiO2 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 Ce4+ to Ce3+ 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, Ce3+ and Ce4+. 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 244, Issues 1â4, 15 May 2005, Pages 34-38
Journal: Applied Surface Science - Volume 244, Issues 1â4, 15 May 2005, Pages 34-38
نویسندگان
Arivazhagan Rajendran, Yasufumi Takahashi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto,