Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach

Restuccia, Paolo; Levita, Giacomo; Wolloch, Michael; Losi, Gabriele; Fatti, Giulio; Ferrario, Mauro; Righi, Maria Clelia

doi:10.1016/j.commatsci.2018.08.006

Cited by 27 publications

(28 citation statements)

References 75 publications

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“…As a solution to the difficulty, the first principle (ab initio) computations have appeared in nanotribology studies [704], which start directly from the fundamental laws of physics, without involving any empirical model or fitting parameter, so that atomic interactions at interfaces can be calculated accurately. Restuccia et al [705] have released a high throughput first principles computational protocol to calculate two intrinsic tribological properties, i.e., the adhesion energy and shear strength of solid interface, which are crucial for understanding the origin of adhesion and static friction. Besides, the potential energy surface (PES) or landscape, associating with the energy barrier in sliding friction, is also a major concern in the first principle study with a special interest in the correlation between the PES and electronic structure.…”

Section: First Principle Computationsmentioning

confidence: 99%

A review of recent advances in tribology

et al. 2020

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The reach of tribology has expanded in diverse fields and tribology related research activities have seen immense growth during the last decade. This review takes stock of the recent advances in research pertaining to different aspects of tribology within the last 2 to 3 years. Different aspects of tribology that have been reviewed including lubrication, wear and surface engineering, biotribology, high temperature tribology, and computational tribology. This review attempts to highlight recent research and also presents future outlook pertaining to these aspects. It may however be noted that there are limitations of this review. One of the most important of these is that tribology being a highly multidisciplinary field, the research results are widely spread across various disciplines and there can be omissions because of this. Secondly, the topics dealt with in the field of tribology include only some of the salient topics (such as lubrication, wear, surface engineering, biotribology, high temperature tribology, and computational tribology) but there are many more aspects of tribology that have not been covered in this review. Despite these limitations it is hoped that such a review will bring the most recent salient research in focus and will be beneficial for the growing community of tribology researchers.

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Section: First Principle Computationsmentioning

confidence: 99%

A review of recent advances in tribology

et al. 2020

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“…1 are the associated minimum energy paths (MEPs), which connect the minima of the γ -surfaces by traversing the saddle points. They are computed automatically by application of the improved simplified string method from E, Ren and Vanden-Eijnden 21,35 . Once sliding is initiated, the MEP will be the path with the highest statistical weight.…”

Section: Resultsmentioning

confidence: 99%

“…We have recently introduced high throughput computations in tribology 21 , which addresses the problem of choosing the right materials, coatings, and lubricants for a specific task from a new angle: simulate a large number of different interfaces in a high-throughput manner and choose the most promising to be tested in the laboratory. In the present paper we will apply an improved and extended version of our previously described workflow 21 , which is designed to construct and screen solid-solid interfaces. Our computational setup is based on the protocol described in ref.…”

Section: Introductionmentioning

confidence: 99%

High-throughput screening of the static friction and ideal cleavage strength of solid interfaces

Wolloch

Losi

Ferrario

et al. 2019

Sci Rep

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We present a comprehensive ab initio, high-throughput study of the frictional and cleavage strengths of interfaces of elemental crystals with different orientations. It is based on the detailed analysis of the adhesion energy as a function of lateral, γ(x, y), and perpendicular displacements, γ(z), with respect to the considered interface plane. We use the large amount of computed data to derive fundamental insight into the relation of the ideal strength of an interface plane with its adhesion. Moreover, the ratio between the frictional and cleavage strengths is provided as good indicator for the material failure mode – dislocation propagation versus crack nucleation. All raw and curated data are made available to be used as input parameters for continuum mechanic models, benchmarks, or further analysis.

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“…Electronic structure calculation based on density functional theory (DFT) has become an effective method to study the tribological properties of solid interfaces [13,14,15,16,17,18,19]. The earlier first-principles theory that tried to solve the friction problem was developed by Zhong et al, who studied the stick-slip motion of a single Pd atom over graphite [13].…”

Section: Introductionmentioning

confidence: 99%

“…Zilibotti et al provided a method to calculate the ideal interfacial shear strength by constructing the potential energy surface (PES) that describes the variation of the adhesion energy between two surfaces in contact as a function of their relative lateral position [15]. Recently, Restuccia et al released a computational protocol to calculate the intrinsic tribological properties of a solid interface from first principles [16], and the high-throughput ab initio approach can be employed to easily and effectively calculate friction. Based on these models, DFT calculations have achieved great progress in friction research of solid materials.…”

Section: Introductionmentioning

confidence: 99%

Ultralow Interlayer Friction of Layered Electride Ca2N: A Potential Two-Dimensional Solid Lubricant Material

et al. 2018

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Dispersion-corrected density functional theory (DFT) calculations reveal that the layered electride of dicalcium nitride (Ca2N) exhibits stronger interlayer binding interactions but lower interlayer friction behavior than that of traditional layered lubricants weakly bonded by van der Waals (vdW) interactions, such as graphite, h-BN, and MoS2. These results are attributed to the two-dimensional (2D) homogeneous conduction electrons distribution in the middle of the interlayer space of Ca2N, which yields a smooth sliding barrier and hence ultralow friction behavior. The interesting results obtained in this study have not only broadened the scope of 2D solid lubricants but also enriched the physical understanding of ultralow friction mechanism for 2D systems.

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Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach

Cited by 27 publications

References 75 publications

A review of recent advances in tribology

A review of recent advances in tribology

High-throughput screening of the static friction and ideal cleavage strength of solid interfaces

Ultralow Interlayer Friction of Layered Electride Ca2N: A Potential Two-Dimensional Solid Lubricant Material

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