Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

Wen, Jialin; Ma, Tianbao; Zhang, Weiwei; Psofogiannakis, George; Duin, Adri C. T. van; Chen, Lei; Qian, Linmao; Hu, Yuanzhong; Lu, Xinchun

doi:10.1016/j.apsusc.2016.08.082

Cited by 96 publications

(84 citation statements)

References 36 publications

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“…Mechanochemical wear processes involving an amorphous silica slab sliding on a sodium silicate glass were simulated within the ReaxFF‐MD framework. ReaxFF is a general bond‐order dependent potential which has been extensively applied—but is not limited to—the mechanochemistry domain . Prior studies with ReaxFF reactive force field have proved its versatility in modeling of silicate glass materials as well as describing dynamic reaction steps involved in mechanochemistry .…”

Section: Methodsmentioning

confidence: 99%

“…ReaxFF is a general bond-order dependent potential which has been extensively applied-but is not limited to-the mechanochemistry domain. [14][15][16][17]22,23 Prior studies with ReaxFF reactive force field have proved its versatility in modeling of silicate glass materials as well as describing dynamic reaction steps involved in mechanochemistry. [24][25][26][27] The ReaxFF parameterization used in this current work is described in an earlier publication, 21 and had been developed by fitting against quantummechanical (QM) data relevant to the surface chemistry of silicates with the presence of sodium ions and water molecules.…”

Section: Reaxff-md Simulationsmentioning

confidence: 99%

“…Molecular dynamics (MD) simulations can provide atomistic details needed to understand experimentally observed wear behaviors. Prior MD simulations on mechanochemical wear had mostly focused on amorphous silica (a‐SiO 2 ) substrates . However, the surface reactivity of a‐SiO 2 is very different from that of silicate glasses with modifier ions; thus, there is a critical need of such studies to be conducted with additional force fields for modifier ions.…”

Section: Introductionmentioning

confidence: 99%

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Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

et al. 2020

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Understanding surface reactions of silicate glass under interfacial shear is critical as it can provide physical insights needed for rational design of more durable glasses. Here, we performed reactive molecular dynamics (MD) simulations with ReaxFF potentials to study the mechanochemical wear of sodium silicate glass rubbed with amorphous silica in the absence and presence of interfacial water molecules. The effect of water molecules on the shear‐induced chemical reaction at the sliding interface was investigated. The dependence of wear on the number of interfacial water molecules in ReaxFF‐MD simulations was in reasonable agreement with the experimental data. Confirming this, the ReaxFF‐MD simulation was used to find further details of atomistic reaction dynamics that cannot be obtained from experimental investigations only. The simulation showed that the severe wear in the dry condition is due to the formation of interfacial Sisubstrate–O–Sicounter_surface bond that convey the interfacial shear stress to the subsurface and the presence of interfacial water reduces the interfacial bridging bond formation. The leachable sodium ions facilitate surface reactions with water‐producing hydroxyl groups and their key role in the hydrolysis reaction is discussed.

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Section: Methodsmentioning

confidence: 99%

Section: Reaxff-md Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

et al. 2020

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“…One series of studies explored shear-driven chemical reactions between water as a lubricant and silicon or silica surfaces [75][76][77][78]. This material system is relevant to the super-low friction observed with water-lubricated ceramics, aqueous lubrication of MEMS, as well as chemical-mechanical polishing processes.…”

Section: Reactions Between Lubricants and Surfacesmentioning

confidence: 99%

“…However, this increase in wear was not always observed. Another ReaxFF study showed that water can have competing effects on the wear of Si(100) [76]. Specifically, it was shown that water can facilitate wear chemically by providing oxygen to form Si-O-Si bonds and terminal H atoms that help bond rupture, but can also hinder wear mechanically by preventing the contact between the surfaces.…”

Section: Reactions Between Lubricants and Surfacesmentioning

confidence: 99%

Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

2020

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Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on empirical models that capture the formation and breaking of chemical bonds. This review summarizes studies that have been performed using reactive molecular dynamics simulations of chemical reactions in sliding contacts. Topics include shear-driven reactions between and within solid surfaces, between solid surfaces and lubricating fluids, and within lubricating fluids. The review concludes with a perspective on the contributions of reactive molecular dynamics simulations to the current understanding of tribochemistry, as well as opportunities for this approach going forward.

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The Adhesion of Mica Nanolayers on a Silicon Substrate in Air

Wang

et al. 2020

Adv Materials Inter

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properties render MNLs as a nearly perfect dielectric material that is expected to considerably improve the electron transport properties of Si based microelectronic devices. Previous studies demonstrated that the use of a MNL as the dielectric layer onto a Si substrate doubled the carrier mobility of graphene field effect transistors (FETs) and increased their transconductance several fold. [3] It also improves the gate control capability of carbon nanotubes (CNTs) FETs by suppressing gate leakage current and decreasing subthreshold slope. [4] In particular, MNLs can replace polymers as dielectric media in flexible electronics. [5,6] Compared with polymer insulators, MNLs not only improve the electron transport properties (because of their higher dielectric constant), but also reduce the effect of elastic mismatch because mica and Si have similar mechanical properties. [7] These make MNLs potentially excellent candidates for Si based flexible devices as dielectric components. In most electronic devices, an MNL is mechanically bonded onto a Si substrate. Thus, the adhesion between the MNL and Si substrate determines the reliability and life of the electronic devices. [8] This is especially important for flexible electronic devices with MNLs that frequently experience bending, twisting and stretching. [9] Characterization of the adhesion of MNLs on a flat substrate is challenging. Previous studies often used the atomic force microscopes (AFM) to measure the adhesion. [10] AFM directly measures the adhesive force of a target material with the AFM tip, rather than the adhesion energy that characterizes the adhesion. To evaluate the adhesion energy of graphene on a flat substrate, a blister method was used. [11] However, the sample preparation in the blister method is relatively long, which is not applicable for MNLs because they can be heavily contaminated during a lengthy preparation process. In situ scanning electron microscope (SEM) peeling is a possible alternative, but electron beam irradiation could considerably affect the surface status of MNL samples. [12,13] The peeling method is also inconvenient for characterising the effect of environmental conditions, such as temperature and humidity, on the adhesion that is the important knowledge for MNL based sensor design and development. [14] In our previous work, [15] a bridging method was developed based on nanomanipulation under an optical microscope, with Mica nanolayers (MNL) are a new dielectric material that can improve the electron transport properties of Si based microelectronic devices. However, the mechanical reliability of such devices is not well understood because measurement of the adhesion between an MNL and a Si substrate is insufficiently accurate. The recent work reports a bridging method that is developed based on the linear beam theory and can characterize the adhesion of MNL on a mica substrate in a reasonably accuracy. In this work, the accuracy of the bridging method is improved by using a nonlinear mechanical model. 15 MNL specimens are mea...

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Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

Cited by 96 publications

References 36 publications

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

The Adhesion of Mica Nanolayers on a Silicon Substrate in Air

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