Atomistic Insights Into Lubricated Tungsten/Diamond Sliding Contacts

Romero, Pedro; Mayrhofer, Leonhard; Stoyanov, Pantcho; Merz, Rolf; Kopnarski, Michael; Dienwiebel, Martin; Moseler, Michael

doi:10.3389/fmech.2019.00006

Cited by 6 publications

(4 citation statements)

References 30 publications

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“…Another set of studies explored reactions between hexadecane and W, WC, or DLC sliding surfaces using a screened REBO potential [60,65,66,82]. Simulations of hexadecane-lubricated W/WC contacts demonstrated that hexadecane forms monolayers that separate the two surfaces and provide low friction because of the low resistance to shear between fluid layers [65].…”

Section: Reactions Between Lubricants and Surfacesmentioning

confidence: 99%

“…A similar study with hexadecane lubricating a W/DLC contact pair revealed that the hexadecane also contributed to low friction through chemical means: low shear stress and material transfer were attributed to hexadecane monolayers partially tethered to the a-C:H surface via C-C bonds, which significantly reduced adhesion and resulted in the formation of a layer with low shear resistance consisting of the lubricant and material from both surfaces [66]. More recently, simulations captured hexadecane-lubricated H-passivated diamond sliding against W [82]. This study showed that low friction arose from a low-density hydrocarbon film that formed from dehydrogenation of hexadecane lubricant molecules.…”

Section: Reactions Between Lubricants and Surfacesmentioning

confidence: 99%

“…A film forms through (a) dissociation of H atoms from hexadecane followed by (b) bonding of the hydrocarbon radical with the diamond surface. Atom colors correspond to: diamond C in blue, diamond H in cyan, W in green, hexadecane C in purple, and hexadecane H in yellow.Figure reprintedwith permission from the authors of[82].…”

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confidence: 99%

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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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Section: Reactions Between Lubricants and Surfacesmentioning

confidence: 99%

Section: Reactions Between Lubricants and Surfacesmentioning

confidence: 99%

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Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

2020

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“…[284][285][286] A few studies have investigated solid-liquid reactions between hexadecane with sliding surfaces of W, WC, or DLC with a screened REBO potential. 287 Similarly, a considerable amount of work has been carried out by Martini and collaborators using reactive FFs to study interactions between solid and liquid lubricants, nanoscale contact and sliding, etc. [288][289][290][291] Comprehensive details regarding the use of RMD simulations in tribological applications can also be further accessed in a detailed review article by Martini et al 26…”

Section: Reactive Molecular Dynamics (Rmd)mentioning

confidence: 99%