Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study

Onodera, Tomohiro; Kuriaki, Takanori; Morita, Yusuke; Suzuki, Ai; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Carpio, Carlos A. Del; Kubo, Momoji; Minfray, Clotilde; Martin, Jean Michel; Miyamoto, Akira

doi:10.1016/j.apsusc.2009.04.205

Cited by 16 publications

(18 citation statements)

References 14 publications

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“…Some recent analyses of the mechanical properties and morphology revealed the complexity of ZDDP tribofilms, depending on the DLC coating and the lubricant's additives [19,20]. This complexity in structure has also been observed in some studies which are focused on molecular dynamics simulations of the ZDDP tribofilms [21]. However, the mechanical behaviour of ZDDP tribofilms on DLC coatings, especially a model that would make it possible to predict it, is not very well understood and remains absent from the literature, as well as a knowledge of how the mechanical properties affect the tribological behaviour of ZDDP tribofilms.…”

Section: Introductionmentioning

confidence: 88%

Mechanical behaviour and constitutive models of ZDDP tribofilms on DLC coatings using nano-indentation data and finite element modelling

Bartolomé

Oblak

Kalin

2016

Tribology International

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The mechanical behaviour of zinc dialkyldithiophosphate (ZDDP) tribofilms on diamond-like carbon (DLC) coatings has been studied by combining the nano-indentation experimental data and finite-element modelling. Different constitutive models, whose analysis was performed using a global algorithm that consists of forward and inverse algorithms, were chosen to establish which of them more accurately predicts the actual mechanical behaviour of the ZDDP tribofilms. A non-homogeneous, dual structure, which was also verified by the local stiffness using the AFM force-modulation mode, was found. Based on the proposed algorithm, the mechanical properties of the ZDDP tribofilms were found, e.g. the elastic modulus E=26 GPa and the yield stress Y=1.55 GPa for the harder component and approximately E=1.65 GPa and Y=0.144 GPa for the softer component.

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Section: Introductionmentioning

confidence: 88%

Mechanical behaviour and constitutive models of ZDDP tribofilms on DLC coatings using nano-indentation data and finite element modelling

Bartolomé

Oblak

Kalin

2016

Tribology International

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“…Classical molecular dynamics (MD) is an effective and powerful tool for investigating the friction behaviors and mechanisms of DLC at the atomic scale. Various classical MD simulations have been used to study the tribological phenomena of DLC − and other solid materials such as silica, , silicon, MoS 2 , and graphene. , We previously used the “NEW-RYUDO” MD code that we developed to study a variety of friction dynamics and successfully obtained useful information on the friction mechanism at the atomic scale. − Recently, bond order-based potentials, such as REBO and ReaxFF, , have been widely used to study the tribochemical reaction dynamics and wear behaviors during sliding because they can describe bond formation and dissociation. By performing large-scale MD simulations using the ReaxFF potential, we successfully revealed the mechanisms of wear and transfer film formation for DLC.…”

Section: Introductionmentioning

confidence: 99%

Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study

et al. 2021

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Diamond-like carbon (DLC) has recently attracted much attention as a promising solid-state lubricant because it exhibits low friction, low abrasion, and high wear resistance. Although we previously reported the reason why H-terminated DLC exhibits low friction based on a tight-binding quantum chemical molecular dynamics (TB-QCMD) simulation, experimentally, the low-friction state of H-terminated DLC is not stable, limiting its application. In the present work, our TB-QCMD simulations suggest that H/OHterminated DLC could give low friction even under high loads, whereas H-terminated DLC could not. By using gas-phase friction experiments, we confirm that OH termination can indeed provide much more stable lubricity than H termination, validating the predictions from simulations. We conclude that H/OH-terminated DLC is a new low-friction material with high load capacity and high stable lubricity that may be suitable for practical use in industrial applications.

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“…[23][24][25][26] We have also previously applied our classical molecular dynamics code to various tribological dynamics and very useful information on the friction mechanism on an atomic scale and the origin of the high or low friction coefficients has been obtained. [27][28][29][30][31] Recently, Schall and coworkers 32 have investigated the atomic-scale effects of adhesion and transfer film formation on DLC contacts using a classical molecular dynamics method. They employed reactive empirical bond-order potential (REBO) to describe the formation and cleavage of carbon-carbon bonds.…”

Section: Introductionmentioning

confidence: 99%

Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study

et al. 2012

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Recently, much attention has been given to diamond-like carbon (DLC) as a solid-state lubricant, because it exhibits high resistance to wear, low friction and low abrasion. Experimentally it is reported that gas environments are very important for improving the tribological characteristics of DLC films. Recently one of the authors in the present paper, J.-M. Martin, experimentally observed that the low friction of DLC films is realized under alcohol environments. In the present paper, we aim to clarify the low-friction mechanism of the DLC films under methanol environments by using our tight-binding quantum chemical molecular dynamics method. We constructed the simulation model in which one methanol molecule is sandwiched between two hydrogen-terminated DLC films. Then, we performed sliding simulations of the DLC films. We observed the chemical reaction of the methanol molecule under sliding conditions. The methanol molecule decomposed and then OH-termination of the DLC was realized and the CH3 species was incorporated into the DLC film. We already reported that the OH-terminated DLC film is very effective to achieve good low-friction properties under high pressure conditions, compared to H-terminated DLC films. Here, we suggest that methanol environments are very effective to realize the OH-termination of DLC films which leads to the good low-friction properties.

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Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study

Cited by 16 publications

References 14 publications

Mechanical behaviour and constitutive models of ZDDP tribofilms on DLC coatings using nano-indentation data and finite element modelling

Mechanical behaviour and constitutive models of ZDDP tribofilms on DLC coatings using nano-indentation data and finite element modelling

Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study

Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study

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