Theoretical Design of Slurry for Chemical Mechanical Polishing by Computational Simulation

2016 Fiscal Year Final Research Report

• Project/Area Number: 26820029
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Design engineering/Machine functional elements/Tribology
• Research Institution: Tohoku University
• Principal Investigator: Nobuki Ozawa 東北大学, 金属材料研究所, 助教 (60437366)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 化学機械研磨 / 第一原理計算 / 分子動力学法 / 量子化学 / メカノケミカル反応

Outline of Final Research Achievements

In order to decrease usage amount of CeO2 for chemical mechanical polishing (CMP) of a glass substrate, theoretical design of an alternative abrasive grain for a CeO2 abrasive grain and dispersing that improves the performance of the slurry with the abrasive grain is aimed to be estalished by computational simulation method. The first-principles calculation result shows that a CeO2 cluster on TiO2(110) takes a lower charge value of Ce atoms than a CeO2 bulk. This implies the increase in the reactivity for glass substrate of the Ce atoms. The potential parameters between beads of the abrasive grains (La-doped CeO2 and SrFeO3), water molecule, and polymer molecules (polyacrylic acid and polyvinylpyrrolidone) for coarse-grained molecular dynamics simulation are determined by first-principles calculation. Moreover, dispersion simulation of the abrasive grain and polymer in the slurry by coarse-grained molecular dynamics method are performed.

Free Research Field

計算科学シミュレーション