Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment

He, Yan; Tang, Meiling; Lin, Fan; Sun, Jingting

doi:10.1016/j.commatsci.2022.111770

Cited by 5 publications

(2 citation statements)

References 39 publications

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“…Moreover, ReaxFF has also been successfully used to simulate the friction process at the interfaces of copper, silicon, diamond, glass [23][24][25][26][27] and many other materials. He et al [28] studied the microscopic atomic oxidation behavior and atomic removal process of diamond abrasive nano-polishing aluminum nitride substrate in hydroxyl free radical (•OH) aqueous solution environment. Kawaguchi et al [29] studied the process of progressive oxidation of gallium nitride assisted by •OH aqueous solution from the perspective of quantum quantum chemistry.…”

Section: Introductionmentioning

confidence: 99%

Atomistic removal mechanisms of nano polishing single-crystal SiC in hydroxyl free radical aqueous solution

Yuan,

Tang,

Wang

et al. 2023

Phys. Scr.

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Single-crystal SiC has been widely applied for electronic devices. Photocatalysis assisted chemical mechanical polishing (PCMP) is an efficient global flattening technology for finishing SiC, but the atomic level removal mechanism is still under discussion. In this paper, the atomic behavior of removal with hydroxyl free radical (∙OH) aqueous solution was investigated using the ReaxFF molecular dynamics (MD) simulation. The theoretical analysis shows that ∙OH oxidation of SiC can occur spontaneously, and the mechanical behavior would be able to increase the potential energy and reduce the reaction barrier the reactants. The simulation results show that with only chemical oxidation occurs, the SiC surface adsorbed O, H or -OH to produce Si-O*H2, Si-OH2, Si-OH, Si-H2O, Si-H*O*-H2O, Si-H2O*, Si-O*H* and Si-H, etc., no Si atoms were observed to detach from the SiC substrate. Nevertheless, if the mechanical action was applied, some Si and C atoms break off the substrate by forming SiO, SiO2, CO, CO2 or chain, and the other Si or C atoms were detached by the adsorption on the abrasive. In addition, no atoms break away from the substrate in H2O solution. The force Fx in H2O solution is less than that in ∙OH aqueous solution because of the lubrication of H2O solution. Furthermore, it is found that the mechanical action applied, the more -H and -O adsorbed on the SiC surface result in the more Si and C atoms are removed. The experimental results show that SiC wafer could be oxidized by ∙OH under the mechanical action of diamond abrasive particles. This study reveals that the removal of Si and C atoms from the substrate is the result of the combined action of chemical oxidation and mechanical sliding, which is helpful to explain the dynamic process of the oxidation and removal of Si and C atoms on the atomic level in the SiC PCMP. Furthermore, it provides a valuable method reveal the material removal mechanism.

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Section: Introductionmentioning

confidence: 99%

Atomistic removal mechanisms of nano polishing single-crystal SiC in hydroxyl free radical aqueous solution

Yuan,

Tang,

Wang

et al. 2023

Phys. Scr.

Self Cite

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“…For example, Tang et al [33] used the strong oxidising effect of •OH aqueous solution and the strong mechanical action of diamond abrasives to polish silicon carbide, which revealed the dynamic process of the oxidative removal of Si/C atoms. He et al [34] investigated the atomic oxidation behaviour, interfacial bond friction mechanism and atom removal process of aluminium nitride substrates in •OH aqueous solution environment. Chen et al [35] studied the interfacial interaction between gallium nitride (0001) substrate and water using first nature principle.…”

Section: Introductionmentioning

confidence: 99%

Cooperative roles of mechanical behavior and chemical reactions in mechanical chemical nano cutting of graphene assisted by ·OH radicals: quantum mechanics and reaction molecular dynamics simulations

Tang,

Yuan,

et al. 2023

Phys. Scr.

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In order to achieve precise and controllable cutting of graphene and to meet the high quality of cutting edges required in electronics. In this study, the tangential force, radial distribution function, dangling bonds, oxidation bonds, and density functional theory were used to investigate the mechanical behaviour, cutting damage, microscopic mechanism of chemical reactions, and feasibility of elementary reactions in mechanical chemical nano cutting graphene with different solution environments. The results show that the difference in the number of broken and interfacial bonds, dominated by the variability of chemical interactions, leads to a difference in cutting forces, and that there is a negative correlation between the number of C–C bonds and the number of C–O bonds. In the pure H2O solution environment, the unsaturated C atoms in the carbon chain undergo adsorption reactions with the solution atoms, which shows the carbon chain structures such as –C#–H2O, –C#–H, –C#–O and –C#–O. In the ·OH solution environment, the edge structure atoms obtained by mechanical chemical nano cutting of graphene are more structured, more C–O interfacial bonds are formed, and the C atoms are able to detach from the graphene in the form of C*O2. The energy barriers in the elementary reactions need to be overcome by the mechanical action of the probe, and the cooperative roles of mechanical behaviour and chemical reaction enables oxidation and smooth cutting of atoms at the slit edges of graphene.

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Investigation on mechanism of mechanical activation and chemical reactions in CMP of diamond assisted by hydroxyl free radicals

He,

Zhou,

Tang

et al. 2025

Applied Surface Science

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Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment

Cited by 5 publications

References 39 publications

Atomistic removal mechanisms of nano polishing single-crystal SiC in hydroxyl free radical aqueous solution

Atomistic removal mechanisms of nano polishing single-crystal SiC in hydroxyl free radical aqueous solution

Cooperative roles of mechanical behavior and chemical reactions in mechanical chemical nano cutting of graphene assisted by ·OH radicals: quantum mechanics and reaction molecular dynamics simulations

Investigation on mechanism of mechanical activation and chemical reactions in CMP of diamond assisted by hydroxyl free radicals

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